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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/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/H151-b45727e9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H151-b45727e9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -449.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037951 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -131.793 Base-Backbone interact. energy: 0.562 local terms energy: -124.791539 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 16.725 (S_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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -474.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027092 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.079 local terms energy: -134.685482 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -477.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024384 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -143.088 Base-Backbone interact. energy: 0.586 local terms energy: -126.535284 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -498.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438709 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.073 local terms energy: -122.872578 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903304 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.018 local terms energy: -127.903541 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 8.599 (S_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: 9 Temperature: 1.050000 Total energy: -484.830345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264912 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.306 local terms energy: -138.877969 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -469.424953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022926 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -138.861 Base-Backbone interact. energy: 0.994 local terms energy: -138.775988 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188806 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.270 local terms energy: -128.867522 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222826 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.490 local terms energy: -132.719956 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -493.885288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941757 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.303 local terms energy: -136.258341 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101405 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -127.513 Base-Backbone interact. energy: 4.898 local terms energy: -135.183295 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 10.985 (S_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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -465.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.591446 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.023 local terms energy: -144.459748 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 7.081 (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: 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -380.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461560 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.269 local terms energy: -120.691776 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -411.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.321506 (E_RNA) where: Base-Base interactions energy: -310.078 where: short stacking energy: -117.809 Base-Backbone interact. energy: 6.373 local terms energy: -115.616690 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.722 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -540.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952459 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.240 local terms energy: -135.523525 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.246 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -505.971968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122503 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.265 local terms energy: -142.596796 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292725 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.172 local terms energy: -125.513885 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -439.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820416 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -129.733 Base-Backbone interact. energy: 0.694 local terms energy: -131.179262 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -463.846709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234970 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.085 local terms energy: -127.824998 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 8.388 (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: 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -380.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.732889 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.492 local terms energy: -115.902708 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 15.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -415.760817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761569 (E_RNA) where: Base-Base interactions energy: -295.798 where: short stacking energy: -116.589 Base-Backbone interact. energy: 0.789 local terms energy: -130.752390 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567305 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.232 local terms energy: -128.063888 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.130 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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -502.802869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.298576 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.050 local terms energy: -138.571495 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589068 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.188024 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -473.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552527 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -139.736 Base-Backbone interact. energy: 6.886 local terms energy: -139.444999 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 8.297 (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: 12 Temperature: 1.150000 Total energy: -420.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158284 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.482 local terms energy: -122.670410 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 12.437 (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: 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -410.452395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.452395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.439097 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.789 local terms energy: -122.611762 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 16.987 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -353.086936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.086936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.322332 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -93.997 Base-Backbone interact. energy: 1.004 local terms energy: -105.509873 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 11.235 (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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -539.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757160 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.047 local terms energy: -132.958740 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.439 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: 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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -515.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665470 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.969 local terms energy: -137.677005 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -480.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395918 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.660 local terms energy: -136.906873 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 7.591 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -476.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575458 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.325 local terms energy: -126.205995 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -432.078306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.078306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.589496 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.536 local terms energy: -129.912161 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 15.511 (S_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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -427.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727900 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.656 local terms energy: -113.049355 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -368.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724884 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -106.213 Base-Backbone interact. energy: 0.221 local terms energy: -119.801833 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661760 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.951 local terms energy: -136.923873 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.805 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -502.512983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.512983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.951435 (E_RNA) where: Base-Base interactions energy: -365.772 where: short stacking energy: -134.213 Base-Backbone interact. energy: -2.101 local terms energy: -138.078870 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -493.675310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658349 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.653 local terms energy: -137.005514 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 6.983 (S_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: 14 Temperature: 1.100000 Total energy: -466.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633144 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -131.336 Base-Backbone interact. energy: -0.699 local terms energy: -126.009965 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -492.033190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.033190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879012 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.008 local terms energy: -131.460514 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -454.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.203532 (E_RNA) where: Base-Base interactions energy: -342.050 where: short stacking energy: -132.046 Base-Backbone interact. energy: 0.180 local terms energy: -122.334463 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -438.575528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.575528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.784342 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -119.706 Base-Backbone interact. energy: 2.462 local terms energy: -126.442314 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -352.550227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036116 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -109.635 Base-Backbone interact. energy: -1.702 local terms energy: -99.181314 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.826499 (E_RNA) where: Base-Base interactions energy: -291.113 where: short stacking energy: -113.551 Base-Backbone interact. energy: 0.716 local terms energy: -140.152403 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -553.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594580 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.146 local terms energy: -140.837466 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -511.022102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.561246 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.359 local terms energy: -134.860333 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.529814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.529814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819046 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -133.721 Base-Backbone interact. energy: -0.589 local terms energy: -134.587784 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.042433 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.535 local terms energy: -136.539020 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -510.897344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.897344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499223 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.154 local terms energy: -132.316202 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -41.122 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -460.586223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378609 (E_RNA) where: Base-Base interactions energy: -329.966 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.622 local terms energy: -137.790405 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -432.518198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.518198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651775 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -127.385 Base-Backbone interact. energy: -1.325 local terms energy: -116.185788 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 9.134 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -380.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998190 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.798 local terms energy: -113.393307 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -435.430588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.430588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.274473 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -120.760 Base-Backbone interact. energy: 1.033 local terms energy: -111.839337 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -559.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973229 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.152 local terms energy: -156.121471 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -518.711902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458985 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.040 local terms energy: -147.936668 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 2.747 (S_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: 16 Temperature: 1.050000 Total energy: -504.285051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860167 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -143.488 Base-Backbone interact. energy: 3.389 local terms energy: -143.996062 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 7.575 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -531.078866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832838 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.199 local terms energy: -143.995159 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -45.018 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914988 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.532 local terms energy: -134.029402 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -437.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.122284 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.926 local terms energy: -121.421140 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -459.730450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.730450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.835091 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.969 local terms energy: -131.057764 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -473.338603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.338603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566544 (E_RNA) where: Base-Base interactions energy: -340.087 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.042 local terms energy: -138.437043 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 5.228 (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: 16 Temperature: 1.350000 Total energy: -339.168626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.168626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347157 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.182 local terms energy: -104.702151 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -564.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019087 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.407 local terms energy: -145.182460 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338353 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.739 local terms energy: -149.822369 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -535.665131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.714652 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -150.177 Base-Backbone interact. energy: 0.223 local terms energy: -144.430272 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -495.358201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.358201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245621 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -137.697 Base-Backbone interact. energy: -1.559 local terms energy: -127.034657 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -506.748040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820273 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.290 local terms energy: -138.082747 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -447.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.294935 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -132.918 Base-Backbone interact. energy: -1.001 local terms energy: -117.505324 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -462.106426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.106426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773555 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.062 local terms energy: -127.420928 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 5.667 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -438.270539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.125921 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -124.382 Base-Backbone interact. energy: 1.935 local terms energy: -120.544610 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -290.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386752 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -91.238 Base-Backbone interact. energy: 0.049 local terms energy: -104.654135 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 28.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883360 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.647 local terms energy: -147.937194 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -41.290 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -535.018743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195544 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -143.153 Base-Backbone interact. energy: -1.005 local terms energy: -149.896862 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -550.048042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.405562 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.048 local terms energy: -140.934015 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.940789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.940789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893648 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.496 local terms energy: -132.067968 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 9.953 (S_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: 18 Temperature: 1.150000 Total energy: -502.933404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.933404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.728629 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.130 local terms energy: -134.220024 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 3.795 (S_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: 18 Temperature: 1.200000 Total energy: -464.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263111 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.548 local terms energy: -120.176548 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -430.130476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.130476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.929634 (E_RNA) where: Base-Base interactions energy: -312.175 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.420 local terms energy: -124.334824 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -434.827175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.827175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.577337 (E_RNA) where: Base-Base interactions energy: -311.949 where: short stacking energy: -119.576 Base-Backbone interact. energy: 3.749 local terms energy: -131.724473 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -323.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578596 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -91.180 Base-Backbone interact. energy: -1.234 local terms energy: -110.481809 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -559.320741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607295 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.290 local terms energy: -145.430514 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.992 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -561.275881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.275881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568867 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.077 local terms energy: -143.389958 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -520.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296308 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.328 local terms energy: -139.379388 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.787 (S_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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -491.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.894402 (E_RNA) where: Base-Base interactions energy: -361.382 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.138 local terms energy: -135.374206 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -482.056972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.056972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036949 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.768 local terms energy: -134.586795 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 6.980 (S_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: 19 Temperature: 1.200000 Total energy: -480.256314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.356187 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.047 local terms energy: -129.044384 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -477.996081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.996081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004897 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -124.555 Base-Backbone interact. energy: 3.192 local terms energy: -134.717309 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -415.963700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.963700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.487730 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.748 local terms energy: -119.579570 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 12.524 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -330.149884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969033 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -90.080 Base-Backbone interact. energy: 0.490 local terms energy: -102.932518 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -561.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031073 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.497 local terms energy: -146.985413 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.122 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -560.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902011 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.013 local terms energy: -150.776787 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -521.911335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.835216 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.831 local terms energy: -130.830692 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 5.924 (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: -504.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318097 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -138.920 Base-Backbone interact. energy: -1.236 local terms energy: -142.617434 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -479.609799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452033 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -131.346 Base-Backbone interact. energy: -1.247 local terms energy: -146.252444 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -483.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.517265 (E_RNA) where: Base-Base interactions energy: -348.621 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.456 local terms energy: -140.440938 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 5.860 (S_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: 20 Temperature: 1.250000 Total energy: -455.871669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.871669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476720 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.028 local terms energy: -128.991880 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -450.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.196592 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -123.802 Base-Backbone interact. energy: 1.188 local terms energy: -128.132760 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -35.511 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.396788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.665553 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -87.342 Base-Backbone interact. energy: -1.342 local terms energy: -88.530383 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -565.720007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855663 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.278 local terms energy: -146.522852 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.992 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -567.251380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573755 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.006 local terms energy: -146.068797 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -510.921393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703680 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.674 local terms energy: -138.710245 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 5.782 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -511.477753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.296409 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -139.726 Base-Backbone interact. energy: -2.099 local terms energy: -136.604300 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -502.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427479 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.910 local terms energy: -137.147183 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -474.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264844 (E_RNA) where: Base-Base interactions energy: -360.357 where: short stacking energy: -139.696 Base-Backbone interact. energy: 0.407 local terms energy: -121.315521 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -429.895346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.895346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.267960 (E_RNA) where: Base-Base interactions energy: -318.301 where: short stacking energy: -119.302 Base-Backbone interact. energy: 1.215 local terms energy: -121.182509 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -474.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760958 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -124.054 Base-Backbone interact. energy: 2.660 local terms energy: -138.558055 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -301.816418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.878923 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -82.812 Base-Backbone interact. energy: -1.742 local terms energy: -107.164291 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 22.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.809632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052953 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.380 local terms energy: -144.665309 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -560.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250357 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.018 local terms energy: -148.285921 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -43.261 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713662 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.377 local terms energy: -145.206718 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -530.439231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.034618 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.119 local terms energy: -141.793953 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280352 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.225 local terms energy: -150.784450 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -499.878446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.878446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875301 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -130.752 Base-Backbone interact. energy: 2.292 local terms energy: -137.995145 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -475.900560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.924010 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.611 local terms energy: -132.030131 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -442.036595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.289348 (E_RNA) where: Base-Base interactions energy: -325.657 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.322 local terms energy: -129.310748 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 13.253 (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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -460.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050020 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -123.187 Base-Backbone interact. energy: 0.289 local terms energy: -114.711907 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -354.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179693 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -104.937 Base-Backbone interact. energy: 0.234 local terms energy: -115.300786 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 20.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.781984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005362 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.318 local terms energy: -155.692059 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -563.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236639 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.017 local terms energy: -142.870903 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -42.711 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.830877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.830877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.128633 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -144.533 Base-Backbone interact. energy: -1.056 local terms energy: -133.772383 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -539.790375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052813 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.185 local terms energy: -139.078462 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -498.660251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.660251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.269183 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.376 local terms energy: -131.166746 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -493.096251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.096251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737419 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -137.444 Base-Backbone interact. energy: -1.427 local terms energy: -138.917116 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -39.367 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -474.518747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.518747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473389 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.609 local terms energy: -132.582420 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 13.955 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -463.301724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.047597 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.481 local terms energy: -129.938179 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.746 (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: 23 Temperature: 1.300000 Total energy: -422.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.784556 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.428 local terms energy: -124.308084 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -380.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219964 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -104.841 Base-Backbone interact. energy: 0.582 local terms energy: -105.113596 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -557.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866205 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.150 local terms energy: -148.659291 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.929 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: 24 Temperature: 0.950000 Total energy: -563.940709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102442 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.261 local terms energy: -157.822322 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359116 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -136.413 Base-Backbone interact. energy: 0.300 local terms energy: -153.311419 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -522.521894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.018890 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.754 local terms energy: -134.662215 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 3.497 (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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -520.954730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129093 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -146.027 Base-Backbone interact. energy: 0.783 local terms energy: -126.948658 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -491.663845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491024 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -147.709 Base-Backbone interact. energy: 2.317 local terms energy: -128.651757 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -491.430068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559376 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.364 local terms energy: -125.546448 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 3.129 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -456.197435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947584 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -125.894 Base-Backbone interact. energy: 1.537 local terms energy: -130.461557 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -35.015 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -428.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435849 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.202 local terms energy: -108.440684 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -413.145739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.145739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.633599 (E_RNA) where: Base-Base interactions energy: -306.299 where: short stacking energy: -117.865 Base-Backbone interact. energy: -1.008 local terms energy: -115.326103 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 9.488 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -554.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126750 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.086 local terms energy: -149.136574 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.638 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -554.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779210 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.460 local terms energy: -149.475759 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -546.081689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.299163 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -150.132 Base-Backbone interact. energy: 1.363 local terms energy: -147.556017 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -516.849263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256273 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -138.645 Base-Backbone interact. energy: -1.183 local terms energy: -142.393774 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -518.168230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843997 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -144.486 Base-Backbone interact. energy: -1.151 local terms energy: -125.401396 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -492.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037199 (E_RNA) where: Base-Base interactions energy: -355.157 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.172 local terms energy: -139.708136 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -477.051554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212887 (E_RNA) where: Base-Base interactions energy: -358.325 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.472 local terms energy: -123.415840 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 5.161 (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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -435.278891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.278891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066652 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.497 local terms energy: -126.546870 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -447.717822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.717822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.846561 (E_RNA) where: Base-Base interactions energy: -335.773 where: short stacking energy: -130.300 Base-Backbone interact. energy: -1.154 local terms energy: -115.919702 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 5.129 (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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -405.305198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.305198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.234520 (E_RNA) where: Base-Base interactions energy: -298.991 where: short stacking energy: -110.441 Base-Backbone interact. energy: 0.461 local terms energy: -113.704480 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -567.002385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317986 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.220 local terms energy: -146.582779 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -557.075249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644901 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -157.112 Base-Backbone interact. energy: 0.194 local terms energy: -143.739444 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -42.345 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -532.622094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.622094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174965 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -150.705 Base-Backbone interact. energy: -1.413 local terms energy: -144.275175 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.253328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926177 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -155.789 Base-Backbone interact. energy: 0.869 local terms energy: -140.871233 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -514.128227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.448735 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -145.319 Base-Backbone interact. energy: 0.769 local terms energy: -131.283377 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -504.007911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151224 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.671 local terms energy: -144.061573 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -466.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.867463 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.521 local terms energy: -124.712327 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -426.458419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.458419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.239515 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.479 local terms energy: -115.451950 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -427.619366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.619366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.042556 (E_RNA) where: Base-Base interactions energy: -308.740 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.538 local terms energy: -132.765336 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 14.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -392.163899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.163899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.435556 (E_RNA) where: Base-Base interactions energy: -285.541 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.180 local terms energy: -117.714407 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 11.272 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -570.098761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163330 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.214 local terms energy: -144.544230 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -553.483503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700020 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.428 local terms energy: -152.022800 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 3.217 (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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -571.395698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592234 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.018 local terms energy: -153.042309 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -534.125551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358387 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.092 local terms energy: -146.137166 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -502.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857900 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.221 local terms energy: -132.555433 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.437 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -505.180990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.180990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883215 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -139.507 Base-Backbone interact. energy: -1.107 local terms energy: -137.082803 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 3.702 (S_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: 27 Temperature: 1.200000 Total energy: -480.866313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.866313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.576266 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.314 local terms energy: -130.354023 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.978799 (E_RNA) where: Base-Base interactions energy: -321.495 where: short stacking energy: -114.141 Base-Backbone interact. energy: 0.266 local terms energy: -122.749823 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -420.961196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.961196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799663 (E_RNA) where: Base-Base interactions energy: -320.977 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.413 local terms energy: -109.409766 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 9.838 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -416.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.539992 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.010 local terms energy: -104.689573 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -547.708704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436401 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.504 local terms energy: -153.854841 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -567.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878294 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.188 local terms energy: -144.508345 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -554.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561957 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.203 local terms energy: -144.712822 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -42.642 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -525.338193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993986 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.070 local terms energy: -134.535219 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -516.099125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.365503 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.691 local terms energy: -143.345944 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -507.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367606 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -143.833 Base-Backbone interact. energy: 0.902 local terms energy: -133.162688 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 6.528 (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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -449.046943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.046943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.696536 (E_RNA) where: Base-Base interactions energy: -328.765 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.280 local terms energy: -125.652218 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 5.650 (S_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: 28 Temperature: 1.250000 Total energy: -466.652135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893974 (E_RNA) where: Base-Base interactions energy: -337.102 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.580 local terms energy: -141.212343 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -436.519787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.519787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.032121 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -115.143 Base-Backbone interact. energy: 1.122 local terms energy: -118.109184 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -433.320413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.320413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035873 (E_RNA) where: Base-Base interactions energy: -316.767 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.018 local terms energy: -126.250746 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 9.715 (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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -556.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360531 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.631 local terms energy: -155.998097 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.554697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053677 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -154.225 Base-Backbone interact. energy: 0.337 local terms energy: -149.599191 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -44.419 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -556.642824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554601 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.011 local terms energy: -157.662796 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -530.633914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.633914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175201 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.010 local terms energy: -138.667275 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -519.298002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826066 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.582 local terms energy: -142.187529 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 1.528 (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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -504.890002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922454 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -128.193 Base-Backbone interact. energy: -1.109 local terms energy: -147.124586 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -433.768792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.768792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.830103 (E_RNA) where: Base-Base interactions energy: -312.004 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.329 local terms energy: -124.497225 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 3.061 (S_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: 29 Temperature: 1.250000 Total energy: -454.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852082 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.463 local terms energy: -116.814020 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 8.053 (S_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: 29 Temperature: 1.300000 Total energy: -421.578441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.820075 (E_RNA) where: Base-Base interactions energy: -315.173 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.403 local terms energy: -116.243799 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -439.351247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.351247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.359332 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -127.904 Base-Backbone interact. energy: 0.155 local terms energy: -117.696706 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -564.685962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466897 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -149.767 Base-Backbone interact. energy: 0.061 local terms energy: -157.231124 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -550.197926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506673 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -157.281 Base-Backbone interact. energy: 2.230 local terms energy: -141.859263 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.118 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -535.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563649 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.054 local terms energy: -139.547551 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -547.362286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508926 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.009 local terms energy: -152.759938 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.606932 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -141.789 Base-Backbone interact. energy: 0.316 local terms energy: -149.646316 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -521.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436570 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.322 local terms energy: -151.315977 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -472.265177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.265177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403784 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.995 local terms energy: -118.394276 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -427.622192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.622192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394589 (E_RNA) where: Base-Base interactions energy: -307.804 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.589 local terms energy: -127.001743 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -438.372809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.372809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.329864 (E_RNA) where: Base-Base interactions energy: -324.315 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.006 local terms energy: -118.008418 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -461.929340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.369936 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.167 local terms energy: -123.075998 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -566.359523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933547 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.180 local terms energy: -146.648275 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.840 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -549.594573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899304 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.541 local terms energy: -158.570157 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -532.440482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.440482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304911 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -150.824 Base-Backbone interact. energy: 1.199 local terms energy: -147.904075 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -560.785110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875412 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -161.789 Base-Backbone interact. energy: 0.196 local terms energy: -149.566052 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -516.813965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.262166 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.246 local terms energy: -143.751010 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 4.448 (S_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: 31 Temperature: 1.150000 Total energy: -487.561740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.561740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178247 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.430 local terms energy: -132.127947 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -514.379765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994406 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.063 local terms energy: -133.684065 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -441.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061496 (E_RNA) where: Base-Base interactions energy: -328.002 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.128 local terms energy: -118.932069 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 5.906 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -409.060889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.060889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155218 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -113.143 Base-Backbone interact. energy: 0.612 local terms energy: -119.977048 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -459.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429818 (E_RNA) where: Base-Base interactions energy: -335.446 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.615 local terms energy: -130.369147 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 6.851 (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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -552.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301465 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.338 local terms energy: -147.010846 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -569.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251074 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.096 local terms energy: -150.744861 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -542.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759695 (E_RNA) where: Base-Base interactions energy: -393.426 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.088 local terms energy: -149.836079 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -564.001725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762212 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.159 local terms energy: -153.375733 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.760 (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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -511.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712376 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -140.680 Base-Backbone interact. energy: -1.267 local terms energy: -146.772719 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 5.672 (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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -506.349302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206485 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.731 local terms energy: -134.438124 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -531.165389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987494 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -152.381 Base-Backbone interact. energy: 0.034 local terms energy: -132.891919 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -435.890311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.890311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996555 (E_RNA) where: Base-Base interactions energy: -323.963 where: short stacking energy: -118.305 Base-Backbone interact. energy: 0.446 local terms energy: -116.479992 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -532.408208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.716939 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.009 local terms energy: -133.754279 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -409.465853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.465853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.220578 (E_RNA) where: Base-Base interactions energy: -309.637 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.229 local terms energy: -113.355024 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 13.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -567.174115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676155 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -157.988 Base-Backbone interact. energy: 1.814 local terms energy: -145.269166 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -41.153 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -562.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846988 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.252 local terms energy: -149.695748 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -539.235685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.610470 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.648 local terms energy: -141.658474 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.972 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -575.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958772 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.019 local terms energy: -164.675407 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -506.219249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976235 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -138.630 Base-Backbone interact. energy: 0.210 local terms energy: -131.286207 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 3.757 (S_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: 33 Temperature: 1.150000 Total energy: -537.815108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546698 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.013 local terms energy: -144.172254 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -506.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309719 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -135.576 Base-Backbone interact. energy: 2.617 local terms energy: -140.573173 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.344 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -555.728035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063977 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -161.961 Base-Backbone interact. energy: -1.216 local terms energy: -135.289490 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.854 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -420.490034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.490034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.176188 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -109.190 Base-Backbone interact. energy: 1.559 local terms energy: -111.750821 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 7.686 (S_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: -470.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168774 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -133.016 Base-Backbone interact. energy: 2.166 local terms energy: -121.875884 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -562.578608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.707672 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.246 local terms energy: -147.461383 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -558.671831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020488 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -152.488 Base-Backbone interact. energy: 1.608 local terms energy: -147.197501 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -580.079898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388264 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.069 local terms energy: -150.350751 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.822575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916415 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -146.506 Base-Backbone interact. energy: 1.830 local terms energy: -145.639733 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -556.146597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306697 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -135.150679 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.820 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -505.537454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.537454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970825 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -138.984 Base-Backbone interact. energy: 0.068 local terms energy: -136.517054 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -558.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102354 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.004 local terms energy: -151.617447 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.705 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -517.088069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643265 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.565 local terms energy: -146.991519 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -492.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.094415 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.013 local terms energy: -136.967055 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 2.257 (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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -398.107486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026920 (E_RNA) where: Base-Base interactions energy: -285.621 where: short stacking energy: -96.008 Base-Backbone interact. energy: 0.659 local terms energy: -117.064843 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -571.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319461 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -157.845 Base-Backbone interact. energy: 4.488 local terms energy: -152.651542 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -41.542 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -582.987910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.394769 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.012 local terms energy: -151.325138 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -561.572619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177508 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -157.847 Base-Backbone interact. energy: 2.392 local terms energy: -149.985331 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -43.276 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -565.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187374 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.002 local terms energy: -149.252724 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -524.126363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.126363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999424 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -143.881 Base-Backbone interact. energy: 1.379 local terms energy: -143.813432 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. 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: -567.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.654189 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.033 local terms energy: -149.804194 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -503.289871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.289871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.591696 (E_RNA) where: Base-Base interactions energy: -360.647 where: short stacking energy: -134.777 Base-Backbone interact. energy: -1.742 local terms energy: -145.202950 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -502.275222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.384455 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.054 local terms energy: -129.910432 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -41.527 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -492.703073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.703073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347230 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.998 local terms energy: -124.313650 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -432.684634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.684634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670799 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.408 local terms energy: -122.099589 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -589.416492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086376 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -162.924 Base-Backbone interact. energy: 0.434 local terms energy: -155.370371 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -561.992751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465206 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -153.993 Base-Backbone interact. energy: 2.612 local terms energy: -161.762850 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -589.448650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835689 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.249878 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -563.954516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.954516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392044 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.229 local terms energy: -147.317363 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -575.643305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838551 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.011 local terms energy: -151.946709 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.437 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: 36 Temperature: 1.150000 Total energy: -526.352420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.352420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727589 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.096 local terms energy: -135.219792 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -36.998 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: 36 Temperature: 1.200000 Total energy: -506.394195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550502 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.749 local terms energy: -133.341017 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -487.487641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.487641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.198799 (E_RNA) where: Base-Base interactions energy: -363.564 where: short stacking energy: -139.407 Base-Backbone interact. energy: 0.647 local terms energy: -127.281997 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -531.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640575 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.505 local terms energy: -136.858231 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -422.913861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.913861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.373580 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -116.703 Base-Backbone interact. energy: 8.440 local terms energy: -114.359770 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.961280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235124 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.034 local terms energy: -153.128211 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -590.841107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.968177 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.000 local terms energy: -152.952948 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -555.576653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363840 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.202 local terms energy: -154.661876 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -42.533 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -585.420190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686272 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.004 local terms energy: -154.978120 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.962 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -564.661159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806755 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.297 local terms energy: -154.119718 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.712 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: 37 Temperature: 1.150000 Total energy: -535.680353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.454991 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.301 local terms energy: -147.497139 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -496.938083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249382 (E_RNA) where: Base-Base interactions energy: -366.144 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.799 local terms energy: -131.305703 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -546.890327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366707 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.012 local terms energy: -144.930872 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -492.572403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.572403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484845 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.046 local terms energy: -130.413030 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -414.166576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.166576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929403 (E_RNA) where: Base-Base interactions energy: -304.083 where: short stacking energy: -102.984 Base-Backbone interact. energy: 0.471 local terms energy: -113.317238 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 2.763 (S_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: 38 Temperature: 0.900000 Total energy: -608.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492012 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.003 local terms energy: -164.819289 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.369 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -595.329697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837707 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.052 local terms energy: -158.930415 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -603.879637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182837 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.001 local terms energy: -161.403657 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.831 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -549.596914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425883 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.158 local terms energy: -146.047995 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -525.256375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012427 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -132.560 Base-Backbone interact. energy: 0.628 local terms energy: -144.941407 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -571.410225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682223 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.349 local terms energy: -147.298450 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -540.121316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793733 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.347 local terms energy: -134.695647 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -486.399064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.399064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790545 (E_RNA) where: Base-Base interactions energy: -358.561 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.590 local terms energy: -131.639415 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -39.450 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: 38 Temperature: 1.300000 Total energy: -489.056353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.056353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324514 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -135.581 Base-Backbone interact. energy: 0.711 local terms energy: -128.115591 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -412.165394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.165394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.636099 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -114.685 Base-Backbone interact. energy: 5.672 local terms energy: -117.693310 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 4.471 (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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.438340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691746 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.508905 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -598.232433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756262 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.030 local terms energy: -152.804419 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.614 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -593.382379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669840 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.076 local terms energy: -166.769882 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -552.012235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182255 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.428 local terms energy: -146.320846 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -562.296399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667233 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.248 local terms energy: -141.976120 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -42.038 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -545.845709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300573 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.315 local terms energy: -132.961173 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -539.032412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.032412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216030 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.629 local terms energy: -139.797666 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -501.907397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.558932 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -142.705 Base-Backbone interact. energy: 0.845 local terms energy: -132.866429 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -488.921989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623515 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -136.340 Base-Backbone interact. energy: -1.214 local terms energy: -128.572088 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -387.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.873350 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -107.912 Base-Backbone interact. energy: 1.502 local terms energy: -105.211039 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -607.043524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.157126 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.003 local terms energy: -165.223875 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.493 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -603.647729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768927 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.001 local terms energy: -168.193939 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -596.934185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159180 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.020 local terms energy: -162.797319 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -538.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.082043 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -153.002 Base-Backbone interact. energy: 1.799 local terms energy: -133.019232 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.848 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -542.638748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931028 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.129 local terms energy: -138.868154 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -561.476185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522342 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.406 local terms energy: -143.761729 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -555.880273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287697 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.395 local terms energy: -158.143502 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -43.844 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -512.856701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733346 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.014 local terms energy: -134.991790 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 1.877 (S_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: 40 Temperature: 1.300000 Total energy: -473.048404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.904095 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -134.951 Base-Backbone interact. energy: -1.024 local terms energy: -128.705514 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -381.924992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923520 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.391 local terms energy: -97.734818 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -614.352415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.573805 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.122 local terms energy: -164.676275 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.335 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -597.530155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689205 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.239 local terms energy: -158.224986 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -51.424 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -597.303755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000022 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.002 local terms energy: -150.733114 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -544.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697826 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -143.549 Base-Backbone interact. energy: 2.146 local terms energy: -153.497983 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.603 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: 41 Temperature: 1.100000 Total energy: -536.698222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217535 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -150.441 Base-Backbone interact. energy: 0.108 local terms energy: -121.453460 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.680 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -550.549059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757013 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -152.629 Base-Backbone interact. energy: 0.077 local terms energy: -149.885497 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.785 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -549.859645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085734 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -147.129 Base-Backbone interact. energy: 1.247 local terms energy: -142.129846 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -501.845534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243824 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.045 local terms energy: -132.750762 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -498.920629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.920629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.087728 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.680 local terms energy: -128.548132 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -377.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.434562 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -91.503 Base-Backbone interact. energy: 0.072 local terms energy: -101.161528 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754845 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -166.680508 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.002020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128870 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.004 local terms energy: -156.713061 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -598.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357759 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -156.745803 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -550.195888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881100 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.089 local terms energy: -140.465193 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -556.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678413 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.310 local terms energy: -147.692837 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -541.152611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780220 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -154.186 Base-Backbone interact. energy: 0.311 local terms energy: -133.328489 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -547.756065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152948 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.010 local terms energy: -128.339636 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -509.985703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.985703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.501184 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -138.314 Base-Backbone interact. energy: 0.392 local terms energy: -131.648938 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -482.527083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768296 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.782 local terms energy: -128.725600 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -366.573070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.573070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.624494 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -97.521 Base-Backbone interact. energy: 0.909 local terms energy: -120.417057 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.034410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433122 (E_RNA) where: Base-Base interactions energy: -449.729 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.124 local terms energy: -162.580682 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.406 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -603.076002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.076002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236963 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -164.893 Base-Backbone interact. energy: 0.772 local terms energy: -167.081564 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -52.269 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -598.134680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328719 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.002 local terms energy: -163.268540 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -563.248988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664007 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -155.692 Base-Backbone interact. energy: -1.043 local terms energy: -156.241297 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.184 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -537.461444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853247 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.050 local terms energy: -135.942756 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.974942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677089 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.223 local terms energy: -147.444067 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.786 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -538.840212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121189 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.285 local terms energy: -117.357835 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475001 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.479 local terms energy: -133.645988 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.662 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -463.928729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400228 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -131.464 Base-Backbone interact. energy: 0.739 local terms energy: -137.887147 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -353.941789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.000325 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -101.665 Base-Backbone interact. energy: 3.709 local terms energy: -103.314153 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 12.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -611.033374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274345 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.001 local terms energy: -170.166672 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.266435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699472 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.042 local terms energy: -167.840162 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.473 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968137 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.006 local terms energy: -161.873291 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651323 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.524 local terms energy: -151.487768 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -46.744 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: 44 Temperature: 1.100000 Total energy: -544.812337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109773 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.327 local terms energy: -141.645237 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -38.220 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: 44 Temperature: 1.150000 Total energy: -519.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416433 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.536 local terms energy: -143.286760 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -550.365557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715296 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.004 local terms energy: -131.691988 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -501.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542902 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -136.922 Base-Backbone interact. energy: 1.466 local terms energy: -130.227084 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -453.494456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.578371 (E_RNA) where: Base-Base interactions energy: -341.749 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.937 local terms energy: -118.893134 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -363.858920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.858920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065880 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -105.659 Base-Backbone interact. energy: 4.144 local terms energy: -103.731656 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 12.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -607.901077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029160 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.001 local terms energy: -167.006676 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508077 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.002 local terms energy: -162.691687 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -592.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158649 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.032850 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -572.729273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053831 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.693 local terms energy: -150.315167 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -44.269 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -538.345818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478709 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -148.148 Base-Backbone interact. energy: 0.445 local terms energy: -135.006190 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -561.323389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.323389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845435 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.008 local terms energy: -149.492426 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -48.464 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -513.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676699 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.024 local terms energy: -128.400180 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.814 (S_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: -511.460968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.985190 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.008 local terms energy: -134.066423 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -443.543475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.562469 (E_RNA) where: Base-Base interactions energy: -331.682 where: short stacking energy: -122.425 Base-Backbone interact. energy: 1.806 local terms energy: -118.686767 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -346.480624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.480624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.332771 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.482 local terms energy: -98.721152 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 12.852 (S_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: 46 Temperature: 0.900000 Total energy: -617.232703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.232703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665603 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.360 local terms energy: -176.652282 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.467808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734087 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -174.604 Base-Backbone interact. energy: 0.994 local terms energy: -157.546428 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -583.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029330 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.396 local terms energy: -150.966370 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.886 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -596.734144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210777 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -168.194517 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -573.173243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338624 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.313 local terms energy: -150.739319 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -530.582145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505661 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -145.965 Base-Backbone interact. energy: 0.816 local terms energy: -151.602700 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -36.469 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -523.067654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306106 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.808 local terms energy: -146.358134 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -509.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.866976 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -134.989 Base-Backbone interact. energy: 0.106 local terms energy: -141.809046 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -496.886966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.886966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.864323 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.209 local terms energy: -122.971429 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -358.875356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.875356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764299 (E_RNA) where: Base-Base interactions energy: -264.790 where: short stacking energy: -93.777 Base-Backbone interact. energy: -0.565 local terms energy: -99.409011 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 5.889 (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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -615.832627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063597 (E_RNA) where: Base-Base interactions energy: -449.138 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.011 local terms energy: -166.915152 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.729 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -600.927933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046633 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -162.857850 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -582.261335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.420076 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.826 local terms energy: -163.555904 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -46.809 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -575.921368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330948 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.002 local terms energy: -155.606948 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.352 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -586.031760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270597 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.013 local terms energy: -158.923732 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -531.143989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.204285 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.203 local terms energy: -140.241125 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -519.519815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502292 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -141.800 Base-Backbone interact. energy: 1.537 local terms energy: -142.728514 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -513.776300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396934 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.990 local terms energy: -138.636920 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 4.621 (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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -506.995490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.995490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941389 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -142.539 Base-Backbone interact. energy: 1.806 local terms energy: -129.835296 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 1.946 (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: 47 Temperature: 1.350000 Total energy: -363.506687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.999256 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.177 local terms energy: -93.612703 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345585 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.005 local terms energy: -163.083813 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -608.315480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533844 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.000 local terms energy: -167.045974 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -590.940484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225510 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.126 local terms energy: -155.775271 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -568.218733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570540 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.154 local terms energy: -149.478414 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -45.246 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -588.617984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900327 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.381456 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -530.825701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249825 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.405 local terms energy: -140.969526 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -521.006688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.006688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900329 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -138.564 Base-Backbone interact. energy: 0.414 local terms energy: -134.750609 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -510.221835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680683 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.380 local terms energy: -127.939018 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -506.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587015 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -138.074 Base-Backbone interact. energy: 1.306 local terms energy: -131.103637 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -382.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186107 (E_RNA) where: Base-Base interactions energy: -279.405 where: short stacking energy: -104.991 Base-Backbone interact. energy: 0.603 local terms energy: -116.383961 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 12.565 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.603323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777579 (E_RNA) where: Base-Base interactions energy: -451.087 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.126 local terms energy: -159.591022 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -607.116409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242240 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.156 local terms energy: -170.147619 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -583.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186981 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.009 local terms energy: -150.176208 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.315 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -590.974172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396844 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.004 local terms energy: -160.901775 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -568.207452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.517910 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.753 local terms energy: -164.475730 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -525.041369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.535257 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -139.124 Base-Backbone interact. energy: 3.416 local terms energy: -154.787502 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -517.891780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930737 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -138.974 Base-Backbone interact. energy: 1.872 local terms energy: -135.838883 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -502.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985074 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -138.891 Base-Backbone interact. energy: 0.239 local terms energy: -130.051028 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -478.682090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500857 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.140 local terms energy: -127.460022 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -402.186685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.138589 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -97.280 Base-Backbone interact. energy: -1.137 local terms energy: -106.843039 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -616.914996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111742 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.591 local terms energy: -174.700122 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -52.601 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.317948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449513 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.020 local terms energy: -164.248866 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -595.098510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275247 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.280 local terms energy: -160.082270 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.270 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -584.192661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250464 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.000 local terms energy: -157.078539 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.192 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -530.623013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407814 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.014 local terms energy: -140.871588 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.785 (S_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: 50 Temperature: 1.150000 Total energy: -554.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.614077 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.014 local terms energy: -141.436312 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098795 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.181 local terms energy: -123.837890 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -495.700452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.700452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942324 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.294 local terms energy: -124.132821 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -491.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482311 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.645 local terms energy: -131.630354 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -405.889997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.889997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.397376 (E_RNA) where: Base-Base interactions energy: -298.225 where: short stacking energy: -107.287 Base-Backbone interact. energy: 3.903 local terms energy: -122.075375 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 10.507 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -610.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355214 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.003 local terms energy: -165.951749 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -51.886 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.014177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101009 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.157 local terms energy: -165.376440 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.438 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -597.520235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872401 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.308 local terms energy: -166.626764 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -591.052458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404870 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.042 local terms energy: -162.604343 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.271 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -527.426079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193835 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -149.208 Base-Backbone interact. energy: 4.605 local terms energy: -147.676551 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -572.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842814 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.636 local terms energy: -145.525812 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -529.003679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531360 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -150.459 Base-Backbone interact. energy: 1.024 local terms energy: -136.416411 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -478.937036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.937036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.590192 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.240 local terms energy: -131.930413 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -482.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.385410 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -137.145 Base-Backbone interact. energy: 2.727 local terms energy: -130.027896 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 7.025 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -393.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.216381 (E_RNA) where: Base-Base interactions energy: -302.357 where: short stacking energy: -106.873 Base-Backbone interact. energy: 1.708 local terms energy: -96.568199 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.293564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563325 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.156 local terms energy: -165.321648 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.718652 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.000 local terms energy: -163.885999 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.624 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: 52 Temperature: 1.000000 Total energy: -589.026823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615210 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.004 local terms energy: -158.098728 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -590.417002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707291 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.042 local terms energy: -152.657761 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066835 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.127 local terms energy: -153.869490 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.755 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: 52 Temperature: 1.150000 Total energy: -525.989953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.989953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513044 (E_RNA) where: Base-Base interactions energy: -385.798 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.027 local terms energy: -141.687360 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -524.077321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664731 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.085 local terms energy: -138.874380 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -505.348540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.348540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876894 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.970 local terms energy: -133.544775 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -487.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.004625 (E_RNA) where: Base-Base interactions energy: -368.529 where: short stacking energy: -140.931 Base-Backbone interact. energy: 0.751 local terms energy: -121.227090 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -403.187842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744903 (E_RNA) where: Base-Base interactions energy: -317.323 where: short stacking energy: -104.884 Base-Backbone interact. energy: 0.629 local terms energy: -89.414031 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.565408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029762 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.004 local terms energy: -169.295927 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.867424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.867424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103308 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -169.465962 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.434 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: 53 Temperature: 1.000000 Total energy: -593.593672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707853 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.304 local terms energy: -152.971247 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -572.596914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080180 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.334558 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -583.673639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016378 (E_RNA) where: Base-Base interactions energy: -423.807 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.100 local terms energy: -162.547698 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -542.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851999 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -153.268 Base-Backbone interact. energy: 0.140 local terms energy: -141.157365 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -41.299 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: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -518.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150209 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -140.148 Base-Backbone interact. energy: 1.742 local terms energy: -135.112911 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.997 (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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -516.656200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673839 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -137.704 Base-Backbone interact. energy: -1.362 local terms energy: -139.259651 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 2.018 (S_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: -489.037819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.037819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365083 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.076 local terms energy: -127.160324 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.045410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.045410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.294028 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -97.417 Base-Backbone interact. energy: 1.640 local terms energy: -108.134585 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.085200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609769 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.156 local terms energy: -162.228318 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -597.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038502 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.013 local terms energy: -159.067779 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116264 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.137 local terms energy: -159.192691 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.846 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -573.937986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068812 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.002 local terms energy: -144.228869 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.174 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -582.727643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202574 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.021 local terms energy: -149.318071 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.475 (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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.362218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979156 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -146.565 Base-Backbone interact. energy: 0.484 local terms energy: -141.499730 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -42.286 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -520.625796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.474920 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.446 local terms energy: -134.210608 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -514.055796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799707 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.135 local terms energy: -133.257679 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -490.274103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438182 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -131.779 Base-Backbone interact. energy: 2.642 local terms energy: -128.456875 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -388.356108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950093 (E_RNA) where: Base-Base interactions energy: -294.720 where: short stacking energy: -105.021 Base-Backbone interact. energy: 2.430 local terms energy: -99.920850 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888331 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.001 local terms energy: -172.837929 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -595.328759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599589 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.000 local terms energy: -153.704013 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -589.363701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705623 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.018 local terms energy: -161.485007 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -598.493689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729658 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.001 local terms energy: -163.805270 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -577.942940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121225 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.584359 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -539.859119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056761 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.898 local terms energy: -136.445152 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.773179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.773179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305083 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -144.954 Base-Backbone interact. energy: 3.262 local terms energy: -131.585328 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -508.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.497549 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.243 local terms energy: -132.347996 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 3.265 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -504.413885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098345 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -139.831 Base-Backbone interact. energy: 2.217 local terms energy: -127.335949 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -380.526193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.526193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381698 (E_RNA) where: Base-Base interactions energy: -273.822 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.007 local terms energy: -117.552347 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 10.856 (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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520397 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.002 local terms energy: -169.004183 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.739135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.925762 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.403324 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -585.231671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437681 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.012 local terms energy: -156.256419 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.345 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -593.599887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792090 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.004 local terms energy: -156.576646 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -580.896464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281119 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.595982 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.736 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -551.901061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523400 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -155.270 Base-Backbone interact. energy: -1.214 local terms energy: -139.294616 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.183181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521886 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -142.512 Base-Backbone interact. energy: 0.234 local terms energy: -127.925379 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -518.540948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.462283 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -140.446 Base-Backbone interact. energy: 3.093 local terms energy: -133.434647 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -511.330713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096440 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.018 local terms energy: -128.570614 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -389.458727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.458727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.618946 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -89.873 Base-Backbone interact. energy: 0.268 local terms energy: -108.090316 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -608.469557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693218 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.001 local terms energy: -160.579861 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.662 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: 57 Temperature: 0.950000 Total energy: -606.724049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987837 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -166.933044 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -586.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514529 (E_RNA) where: Base-Base interactions energy: -440.055 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.003 local terms energy: -146.456394 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -593.934091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176371 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.013 local terms energy: -158.602755 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -589.289197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445876 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.001 local terms energy: -148.911153 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -562.940064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268282 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.843 local terms energy: -143.045612 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -492.584380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.584380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089202 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.059 local terms energy: -132.971107 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 1.505 (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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -517.304346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.304346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626556 (E_RNA) where: Base-Base interactions energy: -391.085 where: short stacking energy: -146.918 Base-Backbone interact. energy: 2.282 local terms energy: -129.823761 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.322 (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: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -516.483534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.483534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137009 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.024 local terms energy: -127.073572 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -41.506 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -412.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.508961 (E_RNA) where: Base-Base interactions energy: -303.212 where: short stacking energy: -111.672 Base-Backbone interact. energy: 1.998 local terms energy: -116.294817 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 4.580 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.534154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706949 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.004 local terms energy: -168.236475 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -52.690 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -606.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672091 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.446 local terms energy: -159.928289 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083868 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -164.336 Base-Backbone interact. energy: 0.034 local terms energy: -160.061310 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -584.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073137 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.000 local terms energy: -153.153284 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.903 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.581059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722138 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.214 local terms energy: -157.708387 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -550.313467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589488 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.882 local terms energy: -138.186953 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -548.459331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773315 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.241 local terms energy: -144.791985 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -41.317 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -491.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421399 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.773 local terms energy: -125.919795 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -507.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789720 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -146.761 Base-Backbone interact. energy: 4.839 local terms energy: -122.921184 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -40.476 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -384.542351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.511679 (E_RNA) where: Base-Base interactions energy: -280.096 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.527 local terms energy: -110.888600 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 6.969 (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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -609.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709971 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.031303 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.756 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.086257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199212 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.006 local terms energy: -164.256650 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.022501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170320 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.520288 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -584.755105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139368 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -159.397 Base-Backbone interact. energy: 0.604 local terms energy: -159.342708 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -583.066209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174737 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.866 local terms energy: -142.184301 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -547.939628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099609 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -157.334 Base-Backbone interact. energy: 0.439 local terms energy: -137.683302 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -545.075593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767793 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.866 local terms energy: -141.309822 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -505.400494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.400494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057443 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.497 local terms energy: -131.505534 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -475.897648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.897648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.075329 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.631 local terms energy: -131.521742 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 2.178 (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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -387.960845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.046844 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -106.957 Base-Backbone interact. energy: 3.541 local terms energy: -109.739956 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.894247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151538 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.003 local terms energy: -160.971014 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.405 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: 60 Temperature: 0.950000 Total energy: -603.275778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456515 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.004 local terms energy: -165.564182 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.668 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -597.560745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782357 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.004 local terms energy: -159.673869 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -594.453173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806175 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.000 local terms energy: -162.156631 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.240 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -581.177071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471194 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.013 local terms energy: -150.005990 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.799 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: 60 Temperature: 1.150000 Total energy: -547.753800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476920 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.024 local terms energy: -140.871342 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -540.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303279 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.412 local terms energy: -132.863541 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -502.325181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.344633 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -132.443 Base-Backbone interact. energy: 0.903 local terms energy: -135.122032 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -480.512394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047788 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -134.891 Base-Backbone interact. energy: 2.651 local terms energy: -131.110600 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 5.535 (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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -408.683707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.683707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.835128 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -111.024 Base-Backbone interact. energy: 3.128 local terms energy: -119.051918 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.859804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967618 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.001 local terms energy: -168.746886 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -48.816 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: 61 Temperature: 0.950000 Total energy: -604.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121631 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -171.266 Base-Backbone interact. energy: 0.003 local terms energy: -165.217730 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.667 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -596.671198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857564 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.001 local terms energy: -165.813771 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -595.272842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410156 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.002 local terms energy: -149.471618 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.051 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -581.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715646 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.022 local terms energy: -155.138071 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -561.577269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457207 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -160.844 Base-Backbone interact. energy: -1.065 local terms energy: -144.769932 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -536.366146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476419 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.174 local terms energy: -132.847100 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.508 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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -520.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985650 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -145.604 Base-Backbone interact. energy: 1.706 local terms energy: -136.748269 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.954 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -466.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.762232 (E_RNA) where: Base-Base interactions energy: -351.380 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.998 local terms energy: -118.384440 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -350.878370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.878370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.879949 (E_RNA) where: Base-Base interactions energy: -255.710 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.234 local terms energy: -104.010125 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.464217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.464217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620030 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -167.617239 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.874 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -606.412283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578274 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.002 local terms energy: -164.255563 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -606.539303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590380 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -164.311952 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -600.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607072 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.160 local terms energy: -164.816605 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -52.180 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -580.653559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.653559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120122 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.003 local terms energy: -151.482719 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -558.549953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853075 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -158.611 Base-Backbone interact. energy: 1.446 local terms energy: -142.385569 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.357 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -522.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.735957 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -147.483 Base-Backbone interact. energy: 5.931 local terms energy: -132.697933 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -522.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346395 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.049 local terms energy: -129.933703 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.204 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -481.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983939 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.844 local terms energy: -127.028574 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -374.725875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.618549 (E_RNA) where: Base-Base interactions energy: -273.704 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.860 local terms energy: -105.592930 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -617.396102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.396102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477074 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.279 local terms energy: -169.271027 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.575 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -603.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019086 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.013 local terms energy: -159.943277 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -606.251040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.251040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390346 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -172.708 Base-Backbone interact. energy: 0.050 local terms energy: -165.512930 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.715 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -594.778210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321181 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.004 local terms energy: -163.065182 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.128 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -600.609983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804073 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.522255 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -559.494843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828199 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -159.938 Base-Backbone interact. energy: 0.493 local terms energy: -144.951121 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -519.419960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658110 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -145.508 Base-Backbone interact. energy: 2.305 local terms energy: -124.121409 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -476.236266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.236266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168171 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.101 local terms energy: -121.081923 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -516.914971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.914971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.911768 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.011 local terms energy: -132.254110 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -369.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364919 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -108.721 Base-Backbone interact. energy: 4.061 local terms energy: -106.231014 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 8.928 (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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -603.445191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587473 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.607419 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.332654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455225 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.002 local terms energy: -154.898113 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.177 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -595.010813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149560 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.880464 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.923 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -589.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338427 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.010 local terms energy: -153.683796 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -582.009250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514778 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -143.730367 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -50.470 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -558.960718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203569 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -157.262 Base-Backbone interact. energy: -1.363 local terms energy: -137.509820 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -498.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.896575 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.481 local terms energy: -125.530436 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -519.533376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513387 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.689 local terms energy: -132.311136 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -526.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.790292 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.149 local terms energy: -136.550630 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -377.839593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.839593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.540599 (E_RNA) where: Base-Base interactions energy: -287.691 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.584 local terms energy: -97.551385 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -606.479951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748955 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -168.862645 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236233 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.461 local terms energy: -159.419483 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.113345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579716 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.005 local terms energy: -161.419030 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -591.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591764 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.274 local terms energy: -149.960186 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.211 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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -582.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160338 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.306 local terms energy: -150.342851 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -51.507 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.353779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.526293 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -156.240 Base-Backbone interact. energy: 0.853 local terms energy: -146.956119 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.359653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.096105 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -127.551 Base-Backbone interact. energy: 0.385 local terms energy: -148.110663 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -532.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.789709 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -151.042 Base-Backbone interact. energy: 2.472 local terms energy: -129.766677 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -501.103422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009905 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.968 local terms energy: -130.293634 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -361.832609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.832609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792551 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.046 local terms energy: -109.446262 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -616.180617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.180617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.337439 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.002 local terms energy: -168.450028 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.029785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230060 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.817797 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -597.695308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053289 (E_RNA) where: Base-Base interactions energy: -441.308 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -156.744566 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -593.457497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623258 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.010 local terms energy: -159.668121 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.101 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: 66 Temperature: 1.100000 Total energy: -590.396643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576714 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.000 local terms energy: -156.684944 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -549.662269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132147 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -150.738 Base-Backbone interact. energy: 0.739 local terms energy: -144.326299 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -532.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394740 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -148.412 Base-Backbone interact. energy: 0.688 local terms energy: -139.997838 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.965 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -490.175465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.175465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.299338 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -130.092 Base-Backbone interact. energy: 3.873 local terms energy: -133.930456 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -502.716384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.716384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641581 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -136.894 Base-Backbone interact. energy: 6.957 local terms energy: -131.237221 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -42.391 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -345.064585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.646350 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -90.963 Base-Backbone interact. energy: 3.715 local terms energy: -103.719584 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.356304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685680 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.007 local terms energy: -165.652175 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -612.241733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.322055 (E_RNA) where: Base-Base interactions energy: -446.566 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.001 local terms energy: -165.754994 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.827727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974940 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.044 local terms energy: -151.750103 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -584.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445723 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.006 local terms energy: -158.802936 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.244 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: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -586.200991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287125 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.126 local terms energy: -160.151258 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -553.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565087 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.921 local terms energy: -143.657880 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -46.376 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -562.310069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831140 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.043 local terms energy: -152.543371 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -512.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576637 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -145.093 Base-Backbone interact. energy: 0.736 local terms energy: -125.109821 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.604 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -474.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.816314 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.194 local terms energy: -122.666514 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -348.957908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.424598 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -97.416 Base-Backbone interact. energy: 1.979 local terms energy: -94.631829 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.467 (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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -611.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877671 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.163 local terms energy: -164.601299 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.732395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047496 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.002 local terms energy: -164.113921 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -586.565101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994533 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.052 local terms energy: -160.597110 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -589.323542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714657 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.211 local terms energy: -160.400778 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -579.875190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104255 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.000 local terms energy: -157.928742 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -555.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153898 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.421 local terms energy: -132.259757 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -576.878462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018434 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -152.070095 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -510.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737939 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -139.772 Base-Backbone interact. energy: 0.468 local terms energy: -130.420111 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -472.469577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.469577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.141340 (E_RNA) where: Base-Base interactions energy: -353.720 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.696 local terms energy: -121.725164 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -364.770390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365796 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.383 local terms energy: -115.426562 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -622.180403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.369988 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -178.138 Base-Backbone interact. energy: -0.122 local terms energy: -167.883542 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.304226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653310 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.001 local terms energy: -159.363786 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -593.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094069 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.014 local terms energy: -158.563040 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.403 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -590.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429179 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.173 local terms energy: -154.840051 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.007 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: 69 Temperature: 1.100000 Total energy: -586.132155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421686 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.001 local terms energy: -146.980130 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -48.377 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -575.174338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480562 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.042 local terms energy: -147.660638 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -549.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806521 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.678 local terms energy: -146.914312 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -491.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202140 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -133.836 Base-Backbone interact. energy: -1.102 local terms energy: -134.029693 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -483.708079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.708079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.943084 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -129.066 Base-Backbone interact. energy: 2.110 local terms energy: -132.552977 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -361.052876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.052876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.479424 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.965 local terms energy: -94.965610 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.363413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.590239 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.669571 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.049109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.368155 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -167.797234 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.613207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814879 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.002 local terms energy: -161.055800 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.144 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -589.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617249 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.046 local terms energy: -160.861223 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -578.267053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415187 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -156.074631 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -587.421804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952370 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.002 local terms energy: -150.709219 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.243 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -545.561429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762996 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.502 local terms energy: -141.883797 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -485.188487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983216 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.061 local terms energy: -141.242460 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 3.795 (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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -486.864802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.864802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341363 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -137.403 Base-Backbone interact. energy: 1.320 local terms energy: -126.011422 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -35.809 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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -350.641213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.641213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.089973 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.691 local terms energy: -102.898500 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -612.901731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.056042 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.000 local terms energy: -174.781673 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.103 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -599.330524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475759 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.175828 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -596.257664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771967 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.002 local terms energy: -164.232310 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.882 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -587.521436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123689 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.002 local terms energy: -167.018370 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.439 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -583.500671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562921 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -151.704959 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -591.052291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388519 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.005 local terms energy: -163.037139 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.468 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -539.759117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366376 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -148.836 Base-Backbone interact. energy: 0.363 local terms energy: -134.998934 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -487.020706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.566803 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -128.462 Base-Backbone interact. energy: 2.389 local terms energy: -135.589263 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.474 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -490.199275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103118 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -128.304 Base-Backbone interact. energy: 2.435 local terms energy: -132.772480 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -37.670 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -318.237758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.237758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.499428 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -69.979 Base-Backbone interact. energy: 0.443 local terms energy: -105.743846 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 8.262 (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: 72 Temperature: 0.900000 Total energy: -605.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288796 (E_RNA) where: Base-Base interactions energy: -438.973 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.225 local terms energy: -167.090805 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -595.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142076 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.000 local terms energy: -158.466195 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.036203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287198 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.001 local terms energy: -151.840448 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -595.936701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043799 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -156.205962 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -585.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497491 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.000 local terms energy: -156.636281 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -590.745139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906085 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.004 local terms energy: -157.178245 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -537.671960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.671960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975840 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.454 local terms energy: -134.023858 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -43.145 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: 72 Temperature: 1.250000 Total energy: -511.666520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094085 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -143.368 Base-Backbone interact. energy: 0.968 local terms energy: -140.918584 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -477.968816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.968816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194051 (E_RNA) where: Base-Base interactions energy: -360.299 where: short stacking energy: -134.597 Base-Backbone interact. energy: 0.036 local terms energy: -119.930921 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -377.116312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.116312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604724 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -105.168 Base-Backbone interact. energy: 6.296 local terms energy: -99.650237 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 8.488 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -600.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162724 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.000 local terms energy: -158.610877 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.469996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654117 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.239 local terms energy: -167.024413 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -595.010717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252829 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.042 local terms energy: -159.888537 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -595.015704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344508 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.007 local terms energy: -155.201461 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -591.428191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572689 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.122 local terms energy: -158.616133 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.775 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: 73 Temperature: 1.150000 Total energy: -585.231500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799479 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.003 local terms energy: -156.088521 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.176 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -556.387311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.545892 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.400 local terms energy: -149.563388 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.213641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.213641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591208 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -131.236 Base-Backbone interact. energy: 3.412 local terms energy: -141.365002 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 3.378 (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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -495.885009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.534827 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.399 local terms energy: -118.856603 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -405.967811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.967811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.176432 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -100.294 Base-Backbone interact. energy: 0.227 local terms energy: -110.388174 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.250276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.250276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484339 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.002 local terms energy: -171.543037 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -606.798022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879558 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.220490 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.378 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -596.875437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250620 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -163.225254 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -594.935286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219143 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.003 local terms energy: -157.756239 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.328 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -585.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226079 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.289 local terms energy: -155.599989 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -579.698372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058080 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.004 local terms energy: -155.804352 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -540.157778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458151 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.037 local terms energy: -126.740025 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -45.200 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -494.708613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667339 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -129.018 Base-Backbone interact. energy: 0.398 local terms energy: -133.879358 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 4.959 (S_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: -502.236393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975461 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.224 local terms energy: -126.570818 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -398.502474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.162346 (E_RNA) where: Base-Base interactions energy: -303.486 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.335 local terms energy: -98.341119 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -610.374365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502895 (E_RNA) where: Base-Base interactions energy: -448.378 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.123468 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.260909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394281 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -157.254420 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -592.325891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682033 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -159.160111 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -592.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658947 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.006 local terms energy: -155.613423 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.426 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -579.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514843 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -148.274498 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -584.447311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803570 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.173 local terms energy: -154.166771 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -552.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749271 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.461 local terms energy: -144.200068 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.837 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -501.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120688 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.459 local terms energy: -138.488958 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.750 (S_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: 75 Temperature: 1.300000 Total energy: -487.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006922 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -136.027 Base-Backbone interact. energy: 0.345 local terms energy: -134.092942 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -428.248389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.248389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.705540 (E_RNA) where: Base-Base interactions energy: -324.783 where: short stacking energy: -105.677 Base-Backbone interact. energy: 0.981 local terms energy: -108.903558 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.473559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544576 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.000 local terms energy: -161.428606 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -604.949240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189123 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.002 local terms energy: -161.635132 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.075 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -597.629311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763496 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.928245 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -53.416 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -600.629324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880977 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -176.041 Base-Backbone interact. energy: -0.001 local terms energy: -158.414901 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -599.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149684 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.238 local terms energy: -165.946467 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -575.828417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946629 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.003 local terms energy: -150.368345 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -551.538054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686286 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.005 local terms energy: -138.226834 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -493.756463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004795 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -134.267 Base-Backbone interact. energy: 0.461 local terms energy: -133.961790 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 3.248 (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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -500.618097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285509 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -135.513 Base-Backbone interact. energy: 0.965 local terms energy: -126.189419 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -40.304 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -413.020283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.020283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.262528 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -101.590 Base-Backbone interact. energy: 1.373 local terms energy: -108.073612 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -25.059 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -605.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837014 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.003 local terms energy: -159.533810 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -605.347034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592748 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.212054 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.769 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -595.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868160 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.018 local terms energy: -153.945857 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.794 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131864 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.006 local terms energy: -159.920181 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -602.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368675 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.623208 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -51.494 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -563.998575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287558 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.010 local terms energy: -143.864002 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -573.103960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262907 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.041 local terms energy: -147.354999 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -497.732406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.766290 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -134.633 Base-Backbone interact. energy: 2.342 local terms energy: -129.956609 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -489.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.783089 (E_RNA) where: Base-Base interactions energy: -359.684 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.099 local terms energy: -132.000697 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -388.313018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.313018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890712 (E_RNA) where: Base-Base interactions energy: -292.994 where: short stacking energy: -102.072 Base-Backbone interact. energy: -1.062 local terms energy: -103.834986 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.429112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881617 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.178 local terms energy: -167.159643 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -608.452499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663816 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.588 local terms energy: -165.733865 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.578 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -612.544580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651525 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.006 local terms energy: -165.835791 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -587.182552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374714 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -164.434 Base-Backbone interact. energy: 0.206 local terms energy: -152.896354 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -589.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329466 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.661 local terms energy: -165.477170 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.421 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -570.054953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494356 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.083 local terms energy: -150.981320 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.144 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -554.528619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673143 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -137.976302 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -47.333 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -501.516171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276339 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -140.577 Base-Backbone interact. energy: 0.289 local terms energy: -124.848831 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.003042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203625 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.443 local terms energy: -122.675331 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -416.581819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.878034 (E_RNA) where: Base-Base interactions energy: -324.187 where: short stacking energy: -106.535 Base-Backbone interact. energy: 2.195 local terms energy: -98.886224 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 4.296 (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: 79 Temperature: 0.900000 Total energy: -609.043916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441034 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.043 local terms energy: -161.492675 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -605.402489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709206 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -163.413805 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -597.753350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114479 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.153263 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.998 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.230935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502431 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.007 local terms energy: -161.124124 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.939 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -586.773346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229606 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.232353 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -53.888 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -570.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452884 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.049 local terms energy: -153.317008 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -50.682 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -564.933996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125449 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.012 local terms energy: -150.900579 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.739 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -500.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237565 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -141.005 Base-Backbone interact. energy: 6.169 local terms energy: -129.604098 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.151 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907614 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.223 local terms energy: -123.061579 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -416.371857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.203406 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -107.657 Base-Backbone interact. energy: 2.049 local terms energy: -110.276429 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -610.068302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335813 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.000 local terms energy: -165.785436 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.179 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -613.488927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732335 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.001 local terms energy: -164.313433 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -601.356021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469858 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.002 local terms energy: -165.977767 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.538551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668978 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -160.050976 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -580.335593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535008 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.239 local terms energy: -160.249425 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -51.300 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -570.774401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333032 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.006 local terms energy: -145.588555 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -554.361916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631863 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.212 local terms energy: -144.947897 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.277249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.277249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276400 (E_RNA) where: Base-Base interactions energy: -363.459 where: short stacking energy: -136.454 Base-Backbone interact. energy: 3.951 local terms energy: -137.768546 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -484.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201008 (E_RNA) where: Base-Base interactions energy: -348.079 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.858 local terms energy: -137.263678 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -419.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.132730 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -113.865 Base-Backbone interact. energy: 0.617 local terms energy: -112.682765 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 5.839 (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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -611.699836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.849575 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -175.232959 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -607.072406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169896 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.239 local terms energy: -165.877770 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.341 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: 81 Temperature: 1.000000 Total energy: -607.977685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151436 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -173.865882 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -588.303262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589165 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.281 local terms energy: -154.982191 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -576.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161985 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.046 local terms energy: -153.859266 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.480 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -580.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997878 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.005 local terms energy: -151.438279 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -553.076329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768968 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.055 local terms energy: -143.188743 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -46.655 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -491.414602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.414602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.865582 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -127.133 Base-Backbone interact. energy: 0.713 local terms energy: -128.726772 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -483.728062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.728062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786824 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.414 local terms energy: -124.669761 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -394.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190137 (E_RNA) where: Base-Base interactions energy: -294.397 where: short stacking energy: -101.049 Base-Backbone interact. energy: 1.123 local terms energy: -109.417548 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.710515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.710515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911162 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.589 local terms energy: -175.027622 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.098 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: 82 Temperature: 0.950000 Total energy: -611.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.283548 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.004 local terms energy: -167.471675 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.503 (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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -609.076639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581130 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.574 local terms energy: -164.083418 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -584.578982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069846 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.002 local terms energy: -155.012942 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -581.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262570 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.000 local terms energy: -155.528466 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -570.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845754 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.005 local terms energy: -142.307923 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -48.259 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -567.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179094 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.293 local terms energy: -147.087511 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.696 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -500.847788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387352 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -135.887 Base-Backbone interact. energy: 1.135 local terms energy: -127.999295 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 5.540 (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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.631566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.484715 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -126.470 Base-Backbone interact. energy: 2.093 local terms energy: -127.511802 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -414.312995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.312995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301570 (E_RNA) where: Base-Base interactions energy: -313.954 where: short stacking energy: -106.799 Base-Backbone interact. energy: 0.356 local terms energy: -107.663985 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.948088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.948088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213172 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -173.453 Base-Backbone interact. energy: 1.242 local terms energy: -164.403161 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -606.141723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.141723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403416 (E_RNA) where: Base-Base interactions energy: -449.227 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.002 local terms energy: -157.174717 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.480 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: 83 Temperature: 1.000000 Total energy: -602.581930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.697689 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.002 local terms energy: -160.798977 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.643 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -592.638333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049278 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -167.771488 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -582.132866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438191 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.003 local terms energy: -153.138098 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -575.896825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.896825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208859 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.002 local terms energy: -149.861010 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -570.567875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975520 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -146.686023 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -493.400731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536107 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -134.324 Base-Backbone interact. energy: 1.791 local terms energy: -136.777822 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -462.651962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.651962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.013690 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.907 local terms energy: -119.384945 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -418.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.048447 (E_RNA) where: Base-Base interactions energy: -311.544 where: short stacking energy: -111.237 Base-Backbone interact. energy: 2.706 local terms energy: -111.890895 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -610.104208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266772 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.001 local terms energy: -171.822498 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -598.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888922 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.003 local terms energy: -159.671572 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -592.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551574 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.000 local terms energy: -163.228943 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -587.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746484 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.297 local terms energy: -156.168577 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -576.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508677 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.176 local terms energy: -155.791545 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -578.442000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628185 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.005 local terms energy: -146.697026 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -505.663763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.663763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100018 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -137.600 Base-Backbone interact. energy: 1.776 local terms energy: -136.431215 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.248 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -558.702933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.091598 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.001 local terms energy: -154.189798 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.282950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573910 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.127 local terms energy: -126.689207 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -411.844413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.844413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.495333 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -102.792 Base-Backbone interact. energy: 0.349 local terms energy: -119.112871 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.755737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.755737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.907050 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -163.608183 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.793 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -611.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466223 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.000 local terms energy: -171.044112 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -589.154734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341138 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.003 local terms energy: -159.088119 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -583.215591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368592 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.006 local terms energy: -148.690368 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -584.922419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014898 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.006 local terms energy: -157.249606 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -574.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.796528 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.019 local terms energy: -151.341756 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -498.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247472 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -140.832 Base-Backbone interact. energy: 0.132 local terms energy: -136.794362 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -565.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920088 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -147.436950 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -474.151287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.151287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966280 (E_RNA) where: Base-Base interactions energy: -369.783 where: short stacking energy: -128.805 Base-Backbone interact. energy: 0.207 local terms energy: -106.390301 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -413.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.333486 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -106.947 Base-Backbone interact. energy: 0.638 local terms energy: -106.434052 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -613.403443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.546399 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.046 local terms energy: -170.443107 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.009 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: 86 Temperature: 0.950000 Total energy: -619.026391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.026391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.273696 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.002 local terms energy: -170.864371 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.332867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624739 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.001 local terms energy: -162.010576 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -47.359 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -573.912240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151054 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.736233 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -587.002533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547697 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.006 local terms energy: -159.238696 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -577.311898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452102 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.003 local terms energy: -154.880718 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -581.430487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541205 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.000 local terms energy: -155.554702 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -494.249954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731849 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.798 local terms energy: -129.287523 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -35.429 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -496.021332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.021332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559279 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -134.177 Base-Backbone interact. energy: 0.368 local terms energy: -130.752618 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.283 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -417.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296020 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -112.198 Base-Backbone interact. energy: 1.190 local terms energy: -110.742149 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 7.676 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.771629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.771629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809560 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.002 local terms energy: -170.851380 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.202901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783785 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.002 local terms energy: -163.318491 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.227 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -592.417279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655887 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -150.553281 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -586.314133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437640 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -153.866709 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.222 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: 87 Temperature: 1.100000 Total energy: -587.771767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128916 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.000 local terms energy: -156.299012 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -573.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071213 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.620 local terms energy: -157.381407 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -574.453699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764389 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.001 local terms energy: -157.740119 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -511.249887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330584 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -144.376 Base-Backbone interact. energy: 1.872 local terms energy: -134.652686 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.504 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -507.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659348 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -138.496 Base-Backbone interact. energy: 1.900 local terms energy: -120.251829 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -424.555040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.555040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.576209 (E_RNA) where: Base-Base interactions energy: -318.106 where: short stacking energy: -114.550 Base-Backbone interact. energy: 0.470 local terms energy: -108.940177 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 2.021 (S_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: 88 Temperature: 0.900000 Total energy: -611.178632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.178632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432682 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.000 local terms energy: -166.647012 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -603.480726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858594 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.000 local terms energy: -172.962575 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -51.093 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -592.898183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164502 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.013 local terms energy: -151.864510 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -588.141888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618001 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -150.187076 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.510 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -581.299122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868574 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -146.278991 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -572.318558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009715 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.003 local terms energy: -162.243268 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.428 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -589.588819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.588819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865498 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.001 local terms energy: -153.338474 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -512.819560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148940 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -141.791 Base-Backbone interact. energy: 0.132 local terms energy: -136.627138 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -503.339412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034298 (E_RNA) where: Base-Base interactions energy: -370.158 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.519 local terms energy: -133.358020 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -399.877349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.877349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218659 (E_RNA) where: Base-Base interactions energy: -302.395 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.563 local terms energy: -101.260669 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.404413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708328 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.001 local terms energy: -169.238072 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -52.064 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.863178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954830 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.045 local terms energy: -155.535089 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.065491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528429 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.014 local terms energy: -160.876970 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.531 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -590.085445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594009 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.157 local terms energy: -163.079912 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.623 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -579.329675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812538 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.002 local terms energy: -148.745208 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.796 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -586.839849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127536 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.039 local terms energy: -155.850270 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -563.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058364 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.004 local terms energy: -155.227475 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.754 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: 89 Temperature: 1.250000 Total energy: -517.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.905402 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.814 local terms energy: -133.565541 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 1.564 (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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -490.104396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762694 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -133.869 Base-Backbone interact. energy: 3.254 local terms energy: -127.341535 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -432.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966778 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -121.667 Base-Backbone interact. energy: 0.864 local terms energy: -109.531329 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 7.123 (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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -619.045609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.045609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.398456 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.006 local terms energy: -171.575253 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.396 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -605.274092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488840 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.000 local terms energy: -167.169046 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -596.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885155 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.041 local terms energy: -164.891647 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -592.290555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458893 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -173.426 Base-Backbone interact. energy: 0.264 local terms energy: -151.572888 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -585.521770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848831 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.007 local terms energy: -161.407635 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -577.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217563 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.000 local terms energy: -151.735608 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -46.908 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -563.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568890 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.164346 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -520.226802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509840 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -140.910 Base-Backbone interact. energy: 0.483 local terms energy: -137.403987 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -488.436269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.436269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107872 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.169 local terms energy: -121.770804 where: bonds (distance) C4'-P energy: -3.985 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -411.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.040302 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -109.738 Base-Backbone interact. energy: 5.855 local terms energy: -115.903170 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.536630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872907 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.001 local terms energy: -166.707666 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -48.414 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -608.093779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.093779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442894 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.010 local terms energy: -166.371049 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -593.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416106 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -150.559293 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.638 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: 91 Temperature: 1.050000 Total energy: -585.056418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372804 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.002 local terms energy: -154.705205 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -582.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860555 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.062 local terms energy: -161.678849 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.674 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: 91 Temperature: 1.150000 Total energy: -576.377069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705046 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.002 local terms energy: -141.158637 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -573.059777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390313 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.004 local terms energy: -143.151067 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -513.045395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.045395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.981906 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.620 local terms energy: -124.470547 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -39.087 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -485.514754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509562 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.159 local terms energy: -134.608430 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 6.995 (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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -385.998225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222408 (E_RNA) where: Base-Base interactions energy: -299.612 where: short stacking energy: -109.662 Base-Backbone interact. energy: 5.232 local terms energy: -98.842057 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 7.224 (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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.921423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053288 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.806659 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -49.912 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: 92 Temperature: 0.950000 Total energy: -611.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108745 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.044 local terms energy: -167.110019 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.888 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.507010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714965 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.498 local terms energy: -156.019830 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -593.012620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028526 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -155.370504 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -584.973242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369381 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.003 local terms energy: -151.538473 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -561.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983094 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.157 local terms energy: -138.603311 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -568.009162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277470 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.175 local terms energy: -144.316011 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -498.755793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.755793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519161 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -136.231 Base-Backbone interact. energy: 3.886 local terms energy: -136.238890 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -496.431266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.431266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591146 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -142.326 Base-Backbone interact. energy: 2.107 local terms energy: -122.948534 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -399.944534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.299913 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -108.354 Base-Backbone interact. energy: 2.040 local terms energy: -91.058974 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.809629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353635 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.026 local terms energy: -162.676688 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.446 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -610.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670466 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.012 local terms energy: -167.788075 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542186 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.003 local terms energy: -163.027588 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -52.269 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: 93 Temperature: 1.050000 Total energy: -595.466906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563732 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.238 local terms energy: -158.601559 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.475 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: 93 Temperature: 1.100000 Total energy: -580.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648126 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.006 local terms energy: -153.005681 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.110 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -577.735076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811664 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.125 local terms energy: -148.077133 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -553.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470741 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.024 local terms energy: -135.649935 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -45.036 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: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -509.269860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948950 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.419 local terms energy: -136.006906 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 2.679 (S_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: 93 Temperature: 1.300000 Total energy: -479.750281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935500 (E_RNA) where: Base-Base interactions energy: -350.463 where: short stacking energy: -131.161 Base-Backbone interact. energy: 1.098 local terms energy: -131.570421 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -432.576488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.576488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.085325 (E_RNA) where: Base-Base interactions energy: -335.302 where: short stacking energy: -120.748 Base-Backbone interact. energy: 0.391 local terms energy: -100.173845 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.838622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943302 (E_RNA) where: Base-Base interactions energy: -444.142 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.912852 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.432017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645795 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.648638 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.482 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832018 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.002 local terms energy: -160.593749 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -596.423224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452143 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.795557 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.985 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.622912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764063 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.003 local terms energy: -148.899472 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -565.651705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691562 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -160.433 Base-Backbone interact. energy: 0.008 local terms energy: -147.033082 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -46.166 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -559.073341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474933 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.002 local terms energy: -141.217964 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -506.873723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.873723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300932 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.431 local terms energy: -125.125584 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 2.427 (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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -506.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.291480 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.435 local terms energy: -126.012947 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -35.689 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -401.731602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.731602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.771592 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -111.094 Base-Backbone interact. energy: 0.627 local terms energy: -108.461544 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 6.040 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.704205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411844 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.003 local terms energy: -168.628574 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442127 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.000 local terms energy: -162.761951 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -593.338915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604413 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.012 local terms energy: -158.446076 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -592.924272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375748 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.486 local terms energy: -163.826922 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -588.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949200 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.002 local terms energy: -156.560911 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -562.983247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.157404 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.635 local terms energy: -150.974389 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -566.236665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713776 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.034 local terms energy: -146.109116 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.735253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047982 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.129 local terms energy: -137.346921 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -508.523501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.523501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268145 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.402 local terms energy: -120.086921 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -399.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.264720 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -113.360 Base-Backbone interact. energy: -0.037 local terms energy: -102.757726 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 10.807 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -602.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508288 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -170.407908 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -598.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316719 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.028 local terms energy: -169.157643 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -52.406 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.349767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615817 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.588 local terms energy: -168.518415 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -581.024920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395592 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.011 local terms energy: -156.539155 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.346 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -576.007508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410474 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.248328 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.343 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -571.263801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499677 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.005 local terms energy: -153.287317 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.401 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -571.587998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739346 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.008 local terms energy: -144.052960 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -501.677994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150199 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -131.584 Base-Backbone interact. energy: 1.888 local terms energy: -130.535886 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -504.892640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791387 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.304 local terms energy: -130.132578 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.019 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -363.709273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.704155 (E_RNA) where: Base-Base interactions energy: -276.583 where: short stacking energy: -100.238 Base-Backbone interact. energy: 1.548 local terms energy: -99.669295 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -27.830 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -612.789023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.789023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094556 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.043 local terms energy: -168.852754 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.921227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927626 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.007 local terms energy: -168.148155 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -595.730967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964747 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.003 local terms energy: -157.003105 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -594.489965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739431 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.241 local terms energy: -157.999900 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -579.936356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310184 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.000 local terms energy: -157.605531 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.663 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -573.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578880 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.004 local terms energy: -158.950486 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -566.410723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134524 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.469 local terms energy: -149.183357 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -496.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.935008 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.281 local terms energy: -122.186183 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -500.160093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254755 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -133.856 Base-Backbone interact. energy: 2.565 local terms energy: -124.588500 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. 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: -326.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.697447 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -87.620 Base-Backbone interact. energy: 1.233 local terms energy: -91.074325 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 20.228 (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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.880919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926456 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.291 local terms energy: -165.652795 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -606.146961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235232 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.003 local terms energy: -162.151842 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -610.825420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049215 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.001 local terms energy: -168.674912 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -586.666071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741931 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.005 local terms energy: -160.647346 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.555 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -579.232587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378958 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.043 local terms energy: -158.448068 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.049 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -581.620609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468930 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.128 local terms energy: -155.614085 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.787 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -500.350873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937813 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.448 local terms energy: -135.981187 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -563.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435799 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -134.804868 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -49.603 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -501.278687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951133 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -136.624 Base-Backbone interact. energy: 5.032 local terms energy: -145.686766 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 2.672 (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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -462.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.407729 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.179 local terms energy: -112.220045 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -610.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689036 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -176.196 Base-Backbone interact. energy: -0.211 local terms energy: -156.957227 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -612.505105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.505105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.705620 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -173.853 Base-Backbone interact. energy: 3.201 local terms energy: -167.958708 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -600.691607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779519 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.105690 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.877 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -584.945621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234906 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -151.551316 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -591.481481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579397 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.042 local terms energy: -152.988150 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -582.705152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057831 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.053 local terms energy: -152.840707 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.783 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.560180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.808945 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -137.696 Base-Backbone interact. energy: 0.962 local terms energy: -131.212416 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -517.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763002 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.071 local terms energy: -138.642558 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -41.222 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -551.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368760 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.786 local terms energy: -141.487907 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.303 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -472.425079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.888137 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.042 local terms energy: -102.325024 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.947158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241576 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.002 local terms energy: -174.079051 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.481 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.675011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093347 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.244 local terms energy: -161.011459 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.984205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.528649 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -160.740368 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.291 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.685706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848845 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.000 local terms energy: -157.454069 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -585.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945543 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.013 local terms energy: -157.484175 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.476 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -577.264450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620287 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.126 local terms energy: -153.302245 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -520.746156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823560 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.403 local terms energy: -135.868302 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -498.120778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.120778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335299 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.771 local terms energy: -135.001885 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 2.215 (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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -555.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471006 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.016 local terms energy: -146.008287 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.846 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -498.170986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.806654 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -134.984 Base-Backbone interact. energy: 2.668 local terms energy: -125.745268 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -616.675604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.675604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.734264 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.000 local terms energy: -171.188639 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.009 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800466 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.000 local terms energy: -164.381157 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -601.906571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992735 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.004 local terms energy: -158.743025 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -592.339252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596931 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.466601 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -588.344280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755772 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.311 local terms energy: -157.798821 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.716217 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.607 local terms energy: -135.850701 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -570.251368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841181 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.006 local terms energy: -148.366028 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.346 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -567.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550961 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.028 local terms energy: -141.262162 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.903755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.812584 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -138.780 Base-Backbone interact. energy: 3.045 local terms energy: -131.421901 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -471.348127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787679 (E_RNA) where: Base-Base interactions energy: -359.050 where: short stacking energy: -132.995 Base-Backbone interact. energy: -0.129 local terms energy: -113.608392 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.440 (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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.769754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070285 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.000 local terms energy: -163.983475 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.929535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270494 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.082 local terms energy: -162.989320 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -590.609589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788210 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.002 local terms energy: -148.108110 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -592.245545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597479 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.000 local terms energy: -167.117913 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.352 (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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -589.174681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257826 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.249 local terms energy: -149.293407 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -526.937559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.937559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.948954 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -146.022 Base-Backbone interact. energy: 5.354 local terms energy: -133.925638 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -576.064044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294096 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -156.823238 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -553.265678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643728 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.156 local terms energy: -144.909992 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -479.715083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.963009 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -120.309 Base-Backbone interact. energy: 0.130 local terms energy: -136.601030 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 4.248 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -487.963630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.963630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.326950 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -137.948 Base-Backbone interact. energy: 1.246 local terms energy: -128.216749 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 4.363 (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: 103 Temperature: 0.900000 Total energy: -611.220305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.220305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482242 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.001 local terms energy: -169.052977 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -609.157482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.157482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.223699 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.000 local terms energy: -161.591653 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.348 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -601.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208761 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.000 local terms energy: -157.285871 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -588.724886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186175 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.009 local terms energy: -160.204657 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -584.461562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835891 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.046 local terms energy: -158.323114 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -579.809251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507879 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.003 local terms energy: -153.604635 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.250 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -533.952608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299208 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -148.018 Base-Backbone interact. energy: -1.219 local terms energy: -128.678991 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -37.964 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -549.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011820 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.135 local terms energy: -130.833261 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -478.033801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.033801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062700 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -137.828 Base-Backbone interact. energy: -1.083 local terms energy: -125.530144 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -479.995292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.746945 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.084 local terms energy: -126.826636 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -611.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936900 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.001 local terms energy: -174.070763 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.835508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941147 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.042 local terms energy: -163.634199 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.106 (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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -599.880156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244021 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.007 local terms energy: -159.074552 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.729 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -582.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571213 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -148.970062 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -591.067794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573707 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.000 local terms energy: -168.710824 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -578.549713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173946 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -151.982801 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -572.529969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687360 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.003 local terms energy: -142.624860 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -487.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.938296 (E_RNA) where: Base-Base interactions energy: -363.388 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.768 local terms energy: -126.783068 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -484.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946771 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.147 local terms energy: -117.259602 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -481.579676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.091976 (E_RNA) where: Base-Base interactions energy: -357.436 where: short stacking energy: -134.819 Base-Backbone interact. energy: 0.360 local terms energy: -129.015224 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -38.033 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863911 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.000 local terms energy: -159.449907 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.568 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: 105 Temperature: 0.950000 Total energy: -605.616317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744038 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.000 local terms energy: -163.796143 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -52.106 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -591.455878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669763 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.249 local terms energy: -154.786690 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.312 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -596.693007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847395 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.426806 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -51.470 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -576.132467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.132467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481208 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.002 local terms energy: -145.227254 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -575.677957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745408 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.002 local terms energy: -147.736602 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.682 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: 105 Temperature: 1.200000 Total energy: -564.380093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292419 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.004 local terms energy: -157.946537 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -497.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417053 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.056 local terms energy: -125.167252 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -33.683 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: 105 Temperature: 1.300000 Total energy: -480.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774685 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -135.109 Base-Backbone interact. energy: 0.898 local terms energy: -118.814932 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -489.646121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797294 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.436 local terms energy: -135.289759 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -609.334265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600839 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.000 local terms energy: -166.878217 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -51.922 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: 106 Temperature: 0.950000 Total energy: -606.185624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338309 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -169.670 Base-Backbone interact. energy: 0.046 local terms energy: -164.889787 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -597.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188468 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.240 local terms energy: -166.633612 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.745 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: 106 Temperature: 1.050000 Total energy: -593.378790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.378790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523297 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.002 local terms energy: -158.570376 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -580.072269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648851 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.003 local terms energy: -152.528538 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -49.515 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.922919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199095 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.008 local terms energy: -144.933054 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -566.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387612 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.129 local terms energy: -147.466118 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -492.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293449 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.026 local terms energy: -125.903312 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -507.438346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.438346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395952 (E_RNA) where: Base-Base interactions energy: -370.433 where: short stacking energy: -139.244 Base-Backbone interact. energy: -1.205 local terms energy: -142.758488 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -480.844705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607347 (E_RNA) where: Base-Base interactions energy: -359.216 where: short stacking energy: -128.625 Base-Backbone interact. energy: -1.428 local terms energy: -126.963686 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 6.763 (S_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: 107 Temperature: 0.900000 Total energy: -608.482246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.482246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950379 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.000 local terms energy: -173.114437 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.496 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.030029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.030029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453388 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.776624 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499289 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.002 local terms energy: -157.204452 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.119 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -588.303752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743161 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.044 local terms energy: -159.622283 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -581.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488664 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.000 local terms energy: -160.100299 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -582.995684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393020 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.002 local terms energy: -156.583317 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -51.705 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: 107 Temperature: 1.200000 Total energy: -568.041575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306812 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.004 local terms energy: -152.576050 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -510.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415707 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -140.665 Base-Backbone interact. energy: 0.541 local terms energy: -120.585602 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -486.432843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170979 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.210 local terms energy: -127.307826 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -502.362263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178419 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.168 local terms energy: -132.423061 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -40.578 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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.858138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.953110 (E_RNA) where: Base-Base interactions energy: -446.778 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.000 local terms energy: -165.174628 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.375 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -606.850825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.850825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964046 (E_RNA) where: Base-Base interactions energy: -447.273 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.002 local terms energy: -159.689455 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -604.394420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589872 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -174.778 Base-Backbone interact. energy: 0.159 local terms energy: -155.364350 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.777 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: 108 Temperature: 1.050000 Total energy: -592.762467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140969 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.239 local terms energy: -162.696587 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -582.737364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131119 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.044 local terms energy: -152.002662 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -570.811986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953011 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -157.750 Base-Backbone interact. energy: 0.544 local terms energy: -150.820156 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.869 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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -575.219960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890683 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.002 local terms energy: -153.512685 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -506.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.100060 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -139.174 Base-Backbone interact. energy: 1.102 local terms energy: -144.072567 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -497.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783794 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -137.778 Base-Backbone interact. energy: 0.093 local terms energy: -136.722340 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -500.410603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712756 (E_RNA) where: Base-Base interactions energy: -370.117 where: short stacking energy: -140.137 Base-Backbone interact. energy: -1.026 local terms energy: -135.570081 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 6.302 (S_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: 109 Temperature: 0.900000 Total energy: -606.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586675 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.000 local terms energy: -166.524967 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.366927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490749 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.002 local terms energy: -159.643276 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.816 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -602.041978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235216 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.290 local terms energy: -168.178895 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -593.937143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044924 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.291 local terms energy: -164.905344 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -52.459 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -585.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459566 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.003 local terms energy: -163.522727 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -578.032169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107422 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.732551 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.622 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -567.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410981 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.555730 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -511.646412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997320 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -143.751 Base-Backbone interact. energy: 12.606 local terms energy: -131.459086 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -492.073246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.073246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609737 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.437 local terms energy: -128.653725 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -492.160447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327484 (E_RNA) where: Base-Base interactions energy: -369.988 where: short stacking energy: -133.008 Base-Backbone interact. energy: 1.792 local terms energy: -125.131812 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447709 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -169.251054 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.067276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363768 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -169.082099 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.165 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.209917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387104 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -156.555973 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -597.303671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.400557 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -168.427 Base-Backbone interact. energy: 0.691 local terms energy: -160.519266 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -578.818761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024798 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.289 local terms energy: -162.647646 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -569.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068227 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.004 local terms energy: -151.441106 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -573.279032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888697 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.000 local terms energy: -152.497978 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -510.251770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457270 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.179 local terms energy: -133.297268 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 3.205 (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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -485.615617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.615617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905279 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.294 local terms energy: -122.496427 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -473.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.273885 (E_RNA) where: Base-Base interactions energy: -340.452 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.493 local terms energy: -137.314653 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 3.978 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.988211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157410 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.005 local terms energy: -163.909115 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.144682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432651 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.000 local terms energy: -160.767822 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406093 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.002 local terms energy: -151.471749 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -593.538491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684309 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.002 local terms energy: -161.091478 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.332 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -575.338674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875095 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.576 local terms energy: -159.465075 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -574.001952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.001952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128487 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.123 local terms energy: -149.959834 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -564.329777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890389 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.001 local terms energy: -139.148241 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -522.950280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.459298 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -143.772 Base-Backbone interact. energy: 3.219 local terms energy: -131.209290 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -480.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.646095 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.563 local terms energy: -116.985549 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -447.293371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.293371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.188753 (E_RNA) where: Base-Base interactions energy: -328.293 where: short stacking energy: -124.237 Base-Backbone interact. energy: 0.305 local terms energy: -128.201143 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 8.895 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -611.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558261 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.041 local terms energy: -170.543373 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -51.329 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -612.562667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809720 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.000 local terms energy: -164.284872 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -599.519342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170647 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -162.996274 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.802076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066244 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.001 local terms energy: -158.153811 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -583.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774902 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -163.623902 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -565.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967418 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.003 local terms energy: -154.167083 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -535.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420184 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -151.894 Base-Backbone interact. energy: 5.950 local terms energy: -137.006199 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -552.014838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.752002 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -139.223154 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -486.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398588 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.039 local terms energy: -140.911167 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 5.000 (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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -473.043050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.473331 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -131.938 Base-Backbone interact. energy: 1.236 local terms energy: -117.414919 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -616.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600949 (E_RNA) where: Base-Base interactions energy: -445.717 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.000 local terms energy: -170.883677 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -50.313 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419403 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -167.537020 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.737498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270225 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.078 local terms energy: -157.425286 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.188328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297843 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -154.703364 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -583.251505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594538 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -170.827 Base-Backbone interact. energy: -1.073 local terms energy: -155.154678 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -569.328407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487545 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.211 local terms energy: -146.913908 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -516.609475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324745 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -137.473 Base-Backbone interact. energy: 0.156 local terms energy: -129.728937 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.816 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -560.493254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979635 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.000 local terms energy: -147.553741 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -487.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.391137 (E_RNA) where: Base-Base interactions energy: -362.625 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.687 local terms energy: -132.966861 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -469.013353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148064 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.460 local terms energy: -123.683961 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -608.749931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053437 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.012 local terms energy: -169.582572 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.917 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -608.968628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.968628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.188730 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.178 local terms energy: -167.431478 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -607.105240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355065 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.156 local terms energy: -163.640568 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -592.830870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203177 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.005104 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -573.972233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124478 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.016 local terms energy: -146.739347 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -568.774487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105676 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.013 local terms energy: -144.319938 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.284 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -572.566389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934761 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.006 local terms energy: -148.802967 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -517.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.336761 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -144.763 Base-Backbone interact. energy: 0.031 local terms energy: -129.594520 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -541.363137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231118 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.297 local terms energy: -136.699173 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -448.483005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.201506 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.493 local terms energy: -123.574155 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.577255 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.239 local terms energy: -159.046009 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.002 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313442 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -166.043617 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -53.002 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: 115 Temperature: 1.000000 Total energy: -595.049264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447867 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -161.904021 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -597.778919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992019 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -160.678981 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -577.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839676 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.006 local terms energy: -156.254753 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -577.385585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620479 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.036 local terms energy: -149.028994 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920207 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.577 local terms energy: -143.935332 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -555.145058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350329 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.000 local terms energy: -139.749038 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.089 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -490.472859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917344 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.201 local terms energy: -130.588329 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 2.444 (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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -476.008663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.008663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.992900 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.929 local terms energy: -121.414197 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.073227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255003 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.944676 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.082 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.151543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269265 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.002 local terms energy: -160.586652 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -604.217677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361342 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.002 local terms energy: -156.560268 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -605.608915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713377 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -170.367208 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -596.373465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589015 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.000 local terms energy: -158.816634 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.269 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: 116 Temperature: 1.150000 Total energy: -576.464835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904034 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -149.476097 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.904 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: 116 Temperature: 1.200000 Total energy: -572.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845229 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.018 local terms energy: -144.686978 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.767 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -563.836481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630892 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.002 local terms energy: -139.175880 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -495.354098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804757 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.049 local terms energy: -132.776378 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.451 (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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -466.661182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.036155 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.572 local terms energy: -124.839362 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -32.978 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.411442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629349 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.003 local terms energy: -162.770925 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -605.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564391 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.003 local terms energy: -165.075110 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.025 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -598.033345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332924 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.000 local terms energy: -162.044651 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -590.555833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645581 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -151.807569 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.782 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -593.720195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811295 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.005 local terms energy: -163.093974 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -579.101168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237491 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.004 local terms energy: -150.825307 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -573.988264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548613 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -147.999641 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -558.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761106 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.041 local terms energy: -145.460025 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -516.471389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.471389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652540 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.756 local terms energy: -127.143048 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -464.272237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.272237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.565598 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.642 local terms energy: -118.685616 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.851135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038098 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.238 local terms energy: -167.248079 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -614.574098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717596 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.252287 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -604.010812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229731 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.001 local terms energy: -166.357317 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -591.883581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947258 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.481642 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -586.900832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066122 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.043 local terms energy: -158.853111 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -581.723327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053967 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.003 local terms energy: -152.447211 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -50.573 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -573.689778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175926 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.014 local terms energy: -160.665054 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.643 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -559.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172111 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.011 local terms energy: -148.197688 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -488.005455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401171 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -128.260 Base-Backbone interact. energy: 1.524 local terms energy: -127.063300 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -507.285062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158505 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.288 local terms energy: -128.711750 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.829 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.696098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904192 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.000 local terms energy: -172.301581 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -614.798837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122736 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.580822 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -591.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643411 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.002 local terms energy: -162.459652 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.879 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -593.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790653 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.001 local terms energy: -158.280529 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -582.828931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060238 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.590 local terms energy: -156.622712 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.639 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -577.521763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777081 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.000 local terms energy: -155.710136 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -567.410002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612608 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -144.218678 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.650 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -560.779697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376656 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -143.414286 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -475.349827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047731 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.397 local terms energy: -104.606901 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -516.602330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007277 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -146.336 Base-Backbone interact. energy: 1.677 local terms energy: -140.996574 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -42.636 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -606.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721687 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.231099 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -605.510583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705495 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.007935 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -594.926274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340721 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.540398 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -578.649309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013216 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.003 local terms energy: -155.611624 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.995 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: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -593.317872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474570 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.041 local terms energy: -155.773562 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -583.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783695 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.123 local terms energy: -147.083609 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -561.702056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089244 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -135.341253 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -570.035970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512656 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.006 local terms energy: -150.261990 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.443 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: 120 Temperature: 1.300000 Total energy: -505.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.380732 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -138.637 Base-Backbone interact. energy: 2.016 local terms energy: -130.552801 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.618 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -464.787625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541651 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.585 local terms energy: -100.990241 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -32.748 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.604820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.640090 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.001 local terms energy: -173.443127 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.603 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -614.439416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.477397 (E_RNA) where: Base-Base interactions energy: -451.470 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.122 local terms energy: -162.885719 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -605.764542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.764542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793028 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.002 local terms energy: -163.178007 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.505 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: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.325037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629293 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.557178 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -577.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009433 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.587 local terms energy: -146.463734 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -571.971914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487163 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.007 local terms energy: -135.587744 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.377 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -567.949048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375845 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.009 local terms energy: -153.427121 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -560.977009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446560 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.002 local terms energy: -141.774287 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -48.480 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -499.834451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104312 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -131.412 Base-Backbone interact. energy: 1.002 local terms energy: -143.191649 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 4.270 (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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -477.186200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691859 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.164 local terms energy: -122.295718 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.330350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483614 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.000 local terms energy: -169.011402 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.302 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: 122 Temperature: 0.950000 Total energy: -612.046870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.255695 (E_RNA) where: Base-Base interactions energy: -450.296 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.005 local terms energy: -161.954709 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.878593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832867 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.000 local terms energy: -167.118322 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.428 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -590.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722692 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.157 local terms energy: -158.687098 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -578.509324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879033 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.000 local terms energy: -148.239106 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -568.053279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289466 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.003 local terms energy: -140.622197 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.394 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: 122 Temperature: 1.200000 Total energy: -570.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283093 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.414486 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -559.871195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121850 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.002 local terms energy: -144.967909 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -506.539876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.870352 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.307 local terms energy: -121.948001 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -500.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402382 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -139.173 Base-Backbone interact. energy: 1.107 local terms energy: -125.619017 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -601.924250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065982 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.212 local terms energy: -159.120148 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.203 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -615.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242268 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.000 local terms energy: -170.299064 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -601.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139157 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -168.599 Base-Backbone interact. energy: 0.823 local terms energy: -164.095775 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.880315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094829 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.125 local terms energy: -154.883323 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.505420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802463 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.034 local terms energy: -165.104488 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.830 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -582.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464647 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.965455 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -564.918141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.128780 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.000 local terms energy: -144.836676 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.307 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -563.561160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722512 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.002 local terms energy: -144.793373 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -50.201 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -471.110544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.110544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.452330 (E_RNA) where: Base-Base interactions energy: -347.763 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.913 local terms energy: -125.776487 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -481.688423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948802 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.627 local terms energy: -117.408666 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.591246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612784 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.774812 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.903609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290351 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.000 local terms energy: -160.349022 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -607.572957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812019 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.007 local terms energy: -162.087345 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.620219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243484 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.020 local terms energy: -161.106756 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -584.724886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059528 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.000 local terms energy: -150.844845 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -573.796829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263714 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.000 local terms energy: -154.485011 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -569.962858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239712 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.239 local terms energy: -140.045015 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -556.383388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536851 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.000 local terms energy: -146.726466 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -510.636564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850553 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -138.191 Base-Backbone interact. energy: -1.494 local terms energy: -133.376020 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.004 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: 124 Temperature: 1.350000 Total energy: -464.772176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.772176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.197825 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.104 local terms energy: -109.826418 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 3.426 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -612.519277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519277 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.575 local terms energy: -160.204837 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.726436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051360 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.001 local terms energy: -170.952843 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.375725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472175 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.041 local terms energy: -160.330788 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -589.508783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541152 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.004 local terms energy: -155.410132 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.359200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511322 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.007 local terms energy: -149.358654 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -576.764687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096471 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.010 local terms energy: -145.729675 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -569.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040258 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -141.452278 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -553.706716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182361 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -141.375185 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -516.129760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.720164 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -135.834 Base-Backbone interact. energy: 0.350 local terms energy: -129.795355 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -472.237922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133481 (E_RNA) where: Base-Base interactions energy: -341.801 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.278 local terms energy: -132.055417 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.448783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524240 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.001 local terms energy: -167.743542 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -51.229 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: 126 Temperature: 0.950000 Total energy: -600.381195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532933 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.238 local terms energy: -155.039035 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039246 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.004 local terms energy: -147.906768 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.185442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357991 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.002 local terms energy: -158.578042 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -592.055391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278462 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.247072 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -577.135859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718529 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.002 local terms energy: -153.504626 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -574.951056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727969 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.242 local terms energy: -154.513474 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -573.388192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167784 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.043 local terms energy: -158.285271 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -492.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005607 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.497 local terms energy: -133.085825 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -502.029889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242587 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -146.657 Base-Backbone interact. energy: 1.281 local terms energy: -125.341046 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.568221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752125 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.000 local terms energy: -160.401056 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -597.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964067 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -159.320877 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868442 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -166.480454 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -596.919903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190162 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.000 local terms energy: -156.384229 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -586.768997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905190 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.945421 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.416 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -587.164139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673079 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.000 local terms energy: -162.423980 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -579.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022348 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.002 local terms energy: -156.836635 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -565.694536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820530 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -161.620 Base-Backbone interact. energy: 0.247 local terms energy: -145.141703 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -484.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.313041 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -137.911 Base-Backbone interact. energy: 2.198 local terms energy: -124.606532 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -511.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.541885 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.252 local terms energy: -133.374267 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.236341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603934 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.123 local terms energy: -172.782355 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.481395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717810 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.647549 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -598.272115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751622 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -165.673205 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -593.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501826 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.621909 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -582.880891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105301 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.170025 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -572.277951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867197 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -151.258525 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.571 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -576.889020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905888 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -143.043045 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -49.607 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -568.044279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228872 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.212 local terms energy: -149.558342 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -514.003386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.819278 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.336 local terms energy: -126.434156 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -43.219 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: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -491.226839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.226839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147511 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -140.844 Base-Backbone interact. energy: 0.252 local terms energy: -137.935299 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -608.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673675 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.001 local terms energy: -159.983019 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336204 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.239 local terms energy: -154.019569 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -607.343837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614316 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.000 local terms energy: -167.724343 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -595.172058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621818 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.002 local terms energy: -156.651595 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.747 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -583.491940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617993 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -150.875217 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.839744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243447 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.004 local terms energy: -149.553229 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -571.582126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918655 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.005 local terms energy: -140.423833 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -504.858061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.858061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661593 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -144.702 Base-Backbone interact. energy: 3.041 local terms energy: -125.826171 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -570.234691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.234691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431459 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.002 local terms energy: -157.563255 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -491.759385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249807 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -139.015 Base-Backbone interact. energy: 1.807 local terms energy: -129.109138 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.065927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199780 (E_RNA) where: Base-Base interactions energy: -444.868 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.001 local terms energy: -161.595838 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.990532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292989 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.002 local terms energy: -154.396065 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -598.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929489 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.041 local terms energy: -164.693498 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -586.129809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641496 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -173.209 Base-Backbone interact. energy: 0.295 local terms energy: -149.900287 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.556 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.233041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908086 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.002 local terms energy: -155.769724 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -584.695801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666024 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.000 local terms energy: -162.558955 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -567.344411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867950 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.032 local terms energy: -147.993408 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -517.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591084 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.284 local terms energy: -135.452606 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -41.349 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -560.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535131 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.005 local terms energy: -144.835928 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -490.365250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.412466 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -133.944 Base-Backbone interact. energy: 1.497 local terms energy: -138.121997 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -605.063408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123822 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.048 local terms energy: -165.508652 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -50.761 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805514 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.000 local terms energy: -160.187853 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -599.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038507 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.002 local terms energy: -163.869768 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -584.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562589 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.004 local terms energy: -155.046500 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -588.554141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809120 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.060 local terms energy: -156.793627 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.065 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: 131 Temperature: 1.150000 Total energy: -578.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270705 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.004 local terms energy: -149.694279 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -574.927694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358276 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.142 local terms energy: -155.736528 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.568 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: 131 Temperature: 1.250000 Total energy: -558.546883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681876 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.000 local terms energy: -145.183689 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -511.119574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.910844 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.897 local terms energy: -125.264716 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -485.069825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.069825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.256934 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -118.286 Base-Backbone interact. energy: 1.583 local terms energy: -134.408467 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -619.473252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.473252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721092 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -176.899 Base-Backbone interact. energy: -0.000 local terms energy: -169.817999 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.469 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -601.720716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772155 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.008 local terms energy: -165.779202 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -600.776316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914228 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.577962 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -596.956885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113642 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.043 local terms energy: -158.352124 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.582917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891818 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.215 local terms energy: -150.187583 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -572.566080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715321 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.000 local terms energy: -145.127686 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -565.806145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181744 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.075 local terms energy: -142.966691 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -556.376044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047584 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.010 local terms energy: -142.877791 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -508.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767407 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -145.088 Base-Backbone interact. energy: 0.767 local terms energy: -126.553793 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -482.995407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.632211 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -131.031 Base-Backbone interact. energy: 1.792 local terms energy: -123.128960 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.589322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634630 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.006 local terms energy: -167.595394 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -596.763693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858602 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.290 local terms energy: -160.721696 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.556 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.491526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886287 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.123 local terms energy: -164.569654 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -600.879740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953712 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.007 local terms energy: -170.055787 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -587.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871210 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.582 local terms energy: -161.484052 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -581.081173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445008 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.005 local terms energy: -153.396122 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -572.734154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014598 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.005 local terms energy: -151.771559 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -574.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817877 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.166 local terms energy: -146.098755 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.284 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: 133 Temperature: 1.300000 Total energy: -502.768375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.698875 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.244 local terms energy: -130.027930 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -521.115111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044013 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -143.534 Base-Backbone interact. energy: 0.855 local terms energy: -133.112959 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.299982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.401915 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.575 local terms energy: -163.376418 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.608939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846077 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.043 local terms energy: -160.362622 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -603.985273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121250 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -166.132921 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.136 (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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.843449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045448 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.009 local terms energy: -165.170924 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.793921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251551 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.001 local terms energy: -152.463389 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -579.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698971 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.000 local terms energy: -155.848026 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -48.929 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -581.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616228 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.044 local terms energy: -156.942885 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -568.550585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415834 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -162.496 Base-Backbone interact. energy: 0.561 local terms energy: -151.702655 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -509.905051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.905051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495151 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -141.666 Base-Backbone interact. energy: 0.563 local terms energy: -132.205395 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -490.571408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.872704 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -138.888 Base-Backbone interact. energy: 0.060 local terms energy: -129.130888 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.748 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542982 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.005 local terms energy: -165.514966 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.024523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210580 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.212 local terms energy: -158.394811 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.989592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369040 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.002 local terms energy: -159.406571 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.607 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -587.372831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484474 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.002 local terms energy: -157.505938 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -588.686916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862154 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.240 local terms energy: -159.310705 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -586.357367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601850 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.281 local terms energy: -163.263941 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -577.745088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088376 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.041 local terms energy: -146.966565 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -567.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129068 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.003 local terms energy: -150.897883 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -514.894729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.894729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572460 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.772 local terms energy: -128.192234 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.993 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -480.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774798 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.250 local terms energy: -115.035563 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -611.360579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.360579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.852182 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.006 local terms energy: -165.209165 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -601.694883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.911286 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.576 local terms energy: -159.917210 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -603.918268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122840 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.042 local terms energy: -159.433949 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.694277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749980 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.001 local terms energy: -158.006035 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.524145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922234 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.044 local terms energy: -150.713672 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.564 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -576.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134572 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -150.507079 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -571.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062217 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.003 local terms energy: -151.016942 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -571.256923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561321 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.006 local terms energy: -143.790397 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.490 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -497.236185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.236185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082786 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -140.586 Base-Backbone interact. energy: 1.692 local terms energy: -127.064165 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -507.909234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.357636 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -142.618 Base-Backbone interact. energy: 0.863 local terms energy: -121.341322 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.404 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -606.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993491 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.004 local terms energy: -169.391480 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -53.645 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: 137 Temperature: 0.950000 Total energy: -600.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217381 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.002 local terms energy: -160.226960 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -598.058306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404568 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.000 local terms energy: -159.837270 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.870 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -595.233853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331205 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.182 local terms energy: -159.620613 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.256 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -580.950372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471908 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.191280 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.202 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -583.863447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548677 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.245 local terms energy: -156.031744 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -568.204184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409509 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.001 local terms energy: -147.021425 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -513.663397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168176 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -140.232 Base-Backbone interact. energy: 1.326 local terms energy: -138.709918 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -558.471157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590827 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.002 local terms energy: -146.355059 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.558 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -480.508908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.508908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.364878 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -130.498 Base-Backbone interact. energy: 0.192 local terms energy: -118.223561 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -33.627 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.460754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.460754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557362 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.005 local terms energy: -161.065031 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.137842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308348 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.006 local terms energy: -155.436645 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.900 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: 138 Temperature: 1.000000 Total energy: -599.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958756 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.043 local terms energy: -162.471189 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.924938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023817 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -168.203 Base-Backbone interact. energy: 1.460 local terms energy: -152.191238 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.028 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: 138 Temperature: 1.100000 Total energy: -587.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976769 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.062 local terms energy: -164.090262 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -573.923353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351177 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -149.208543 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -566.126289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474296 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -146.101036 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -506.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716531 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -136.417 Base-Backbone interact. energy: 0.634 local terms energy: -142.188603 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 2.382 (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: 138 Temperature: 1.300000 Total energy: -550.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882743 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.002 local terms energy: -130.671185 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -483.477215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.477215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256559 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -139.339 Base-Backbone interact. energy: 0.408 local terms energy: -114.273939 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -603.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173189 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.016 local terms energy: -158.093056 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -602.148411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.283660 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.000 local terms energy: -161.101994 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -592.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757827 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.003 local terms energy: -162.265135 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -595.035461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181216 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -166.631 Base-Backbone interact. energy: 0.545 local terms energy: -165.547312 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.670 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -580.471454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.471454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847220 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.246 local terms energy: -157.197160 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -583.785513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005681 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -159.692798 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.194 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -568.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524458 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.003 local terms energy: -156.051992 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.106 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -566.203872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212293 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.486 local terms energy: -148.668022 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159602 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -138.868 Base-Backbone interact. energy: 2.104 local terms energy: -134.461468 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -498.880822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.880822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268132 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -138.107 Base-Backbone interact. energy: 1.268 local terms energy: -130.472438 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -607.212843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.212843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428283 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.242 local terms energy: -163.122972 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -599.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436903 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.003 local terms energy: -161.189732 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -595.584958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718421 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.020 local terms energy: -159.870065 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.834 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.980303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307395 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.007 local terms energy: -156.163184 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.124 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -576.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581904 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.917 local terms energy: -149.304723 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -581.673038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995262 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -161.164 Base-Backbone interact. energy: 0.738 local terms energy: -155.835635 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.174 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -554.275752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896794 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.020 local terms energy: -144.684134 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -45.386 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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -575.056647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208330 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.002 local terms energy: -143.236303 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -494.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.894484 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -133.594 Base-Backbone interact. energy: 4.024 local terms energy: -126.737339 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -486.687474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.859147 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -127.763 Base-Backbone interact. energy: 0.356 local terms energy: -146.996474 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789408 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.000 local terms energy: -165.574599 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.745143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840122 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.003 local terms energy: -163.387890 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -52.638 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: 141 Temperature: 1.000000 Total energy: -597.415829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883882 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.003 local terms energy: -160.066106 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -592.953249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056846 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.002 local terms energy: -155.767289 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.661 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -587.943100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330288 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.013 local terms energy: -159.384058 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -51.172 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -567.482927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021540 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -164.477 Base-Backbone interact. energy: 0.548 local terms energy: -142.160297 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -568.077792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361255 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.596566 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -565.687646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194897 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -137.984833 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.863713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.672339 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.119 local terms energy: -129.763469 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 3.809 (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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -494.062051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.062051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.142060 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -136.507 Base-Backbone interact. energy: 0.195 local terms energy: -120.063668 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.671227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820098 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.005 local terms energy: -168.136900 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.366590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475312 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.002 local terms energy: -165.641852 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -593.037890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308652 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.041 local terms energy: -163.319712 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -595.550511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739615 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.000 local terms energy: -149.807869 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.126367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431667 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.001 local terms energy: -161.332106 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -575.659123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881229 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.001 local terms energy: -154.730082 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -573.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380495 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.001 local terms energy: -150.310261 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.579 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -569.976224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501030 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.583 local terms energy: -154.165040 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -487.611181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.611181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.864381 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -135.012 Base-Backbone interact. energy: 0.797 local terms energy: -120.415482 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 2.253 (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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -498.056232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.056232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.675936 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -138.519 Base-Backbone interact. energy: -1.534 local terms energy: -126.930394 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -616.801527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.801527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.861985 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.044 local terms energy: -172.945593 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.151 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.701884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988003 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.042 local terms energy: -167.141839 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.406812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827378 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.002 local terms energy: -165.022213 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -577.249672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573493 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.005 local terms energy: -151.156103 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -591.425290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489796 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.003 local terms energy: -163.364220 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.850 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -565.331894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339025 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.162 local terms energy: -142.551730 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -564.278038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345923 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.174 local terms energy: -139.066802 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -47.559 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -577.672016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834007 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.000 local terms energy: -148.250466 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -480.449479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.449479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284939 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -136.816 Base-Backbone interact. energy: 0.293 local terms energy: -119.149525 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.835 (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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -502.036000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.036000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.814046 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -140.213 Base-Backbone interact. energy: 1.630 local terms energy: -130.402486 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -614.142229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.142229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317135 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.001 local terms energy: -167.087613 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.154 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -602.581821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212375 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.003 local terms energy: -170.814655 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -50.777 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -594.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353327 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -171.399 Base-Backbone interact. energy: 0.788 local terms energy: -160.235724 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -602.709574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898269 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.283 local terms energy: -159.833715 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.449438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697983 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.008 local terms energy: -156.731585 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.211 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -576.052206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746724 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.239 local terms energy: -154.493845 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -572.452383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853859 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -151.423832 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -564.163761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447013 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.002 local terms energy: -153.026778 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.275 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -504.854291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221218 (E_RNA) where: Base-Base interactions energy: -370.760 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.197 local terms energy: -138.263998 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -478.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792722 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -134.983 Base-Backbone interact. energy: 4.473 local terms energy: -120.440925 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -618.815840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.815840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.890286 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.001 local terms energy: -168.621663 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.112 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: 145 Temperature: 0.950000 Total energy: -608.897115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068913 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.005 local terms energy: -166.244095 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -603.155143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712606 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.216 local terms energy: -162.331796 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -594.903150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166774 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.123 local terms energy: -162.206361 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.342887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425606 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.005 local terms energy: -155.930036 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -572.812361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103570 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -154.647241 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -572.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183204 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.010 local terms energy: -146.477495 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.671 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -561.832610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524412 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.293 local terms energy: -142.697407 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -495.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161605 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.576 local terms energy: -124.506186 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.459298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953212 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -130.883 Base-Backbone interact. energy: 1.191 local terms energy: -127.383758 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -615.533648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.533648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751738 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -175.982323 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711551 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.001 local terms energy: -167.846323 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.552 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.720097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089358 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.001 local terms energy: -165.074288 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -587.097202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223677 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.002 local terms energy: -157.717977 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.301 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: 146 Temperature: 1.100000 Total energy: -566.025338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.473772 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.000 local terms energy: -149.075323 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.082 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -567.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584963 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.024 local terms energy: -150.711411 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -567.866992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216908 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.001 local terms energy: -143.413811 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -564.520419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006106 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.002 local terms energy: -148.045969 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -50.592 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: 146 Temperature: 1.300000 Total energy: -494.162707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603574 (E_RNA) where: Base-Base interactions energy: -360.193 where: short stacking energy: -134.074 Base-Backbone interact. energy: 0.262 local terms energy: -136.672914 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -37.334 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -487.488427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.705212 (E_RNA) where: Base-Base interactions energy: -367.291 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.416 local terms energy: -125.949306 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -616.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.475479 (E_RNA) where: Base-Base interactions energy: -451.225 where: short stacking energy: -175.792 Base-Backbone interact. energy: -0.001 local terms energy: -165.249706 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -607.484801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648841 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -166.385468 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -591.315442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010376 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.157 local terms energy: -154.248962 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -51.455 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -594.093182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353937 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.000 local terms energy: -166.347716 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -575.586211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765229 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.001 local terms energy: -144.754702 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.582 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -591.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902438 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.043899 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -576.779347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301578 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.001 local terms energy: -155.155455 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.115 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: 147 Temperature: 1.250000 Total energy: -490.199370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.071878 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.966 local terms energy: -123.193540 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -559.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621911 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.013 local terms energy: -130.738679 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -503.951270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.996112 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.930 local terms energy: -123.295982 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -613.496133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.832346 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.122 local terms energy: -168.277938 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.576 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -609.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226267 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.438366 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -597.365367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589345 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.123 local terms energy: -161.619045 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.306974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519642 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.012 local terms energy: -155.033507 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674314 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.291 local terms energy: -157.852191 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.408 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -579.563010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641070 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -146.017934 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -46.605 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -576.958932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267780 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.213 local terms energy: -149.522274 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.309 (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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -509.468877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.468877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871893 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.040 local terms energy: -130.231623 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.372544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.372544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105801 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.035 local terms energy: -140.153061 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -543.921308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632701 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.026 local terms energy: -144.442046 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.796 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -616.521652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.521652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.023426 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.764020 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.317 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481652 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.004 local terms energy: -158.465249 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -600.029256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318966 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.488838 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.488 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.125467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350578 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.009 local terms energy: -161.773245 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.825013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007705 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.003 local terms energy: -150.605916 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -51.192 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586945 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.001 local terms energy: -158.967375 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -573.323651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718511 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.002 local terms energy: -150.585023 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.310 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -524.510263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.747141 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.398 local terms energy: -125.822364 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -475.101412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.101412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769175 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.009 local terms energy: -116.044333 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -545.758784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348151 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.034 local terms energy: -140.823618 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -49.979 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -613.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482568 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.005 local terms energy: -167.416482 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -610.765004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132667 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.413381 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.291 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: 150 Temperature: 1.000000 Total energy: -598.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467891 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.005 local terms energy: -159.981106 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -595.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221334 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.002 local terms energy: -150.031471 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -589.682827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881559 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -157.195164 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -571.620419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246156 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.766 local terms energy: -151.291602 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -569.968854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234790 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -141.303988 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -514.918937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.918937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454650 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -152.744 Base-Backbone interact. energy: 1.776 local terms energy: -122.448787 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -549.844947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362069 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.644374 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -427.852039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.852039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.672908 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.007 local terms energy: -122.687546 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -617.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.228202 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.042 local terms energy: -169.424520 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -609.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141143 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.000 local terms energy: -163.769191 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -601.023842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501405 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.621921 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.858 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -606.434008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520348 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.002 local terms energy: -162.645099 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.117 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: 151 Temperature: 1.100000 Total energy: -589.221276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409960 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.469 local terms energy: -154.590849 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.051 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -588.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808537 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.042 local terms energy: -154.264349 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -561.916294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608883 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.286 local terms energy: -142.386608 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -45.607 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -557.677660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027339 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.239 local terms energy: -141.858955 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -510.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684763 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -141.603 Base-Backbone interact. energy: 2.300 local terms energy: -128.678858 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -470.400026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.400026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702726 (E_RNA) where: Base-Base interactions energy: -351.970 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.378 local terms energy: -122.111441 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -616.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956278 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.047 local terms energy: -172.598743 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.768658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038179 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.000 local terms energy: -155.810930 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -596.748960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077042 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.001 local terms energy: -166.438235 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.492842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747724 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -156.880111 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -581.873231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906572 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.000 local terms energy: -152.094572 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.644 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -581.765778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840842 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -166.523 Base-Backbone interact. energy: 0.452 local terms energy: -151.568308 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.389 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -562.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010679 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -149.789965 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -560.318160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854981 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.003 local terms energy: -147.156483 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -480.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.056041 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.007 local terms energy: -123.783174 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -501.969688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.855496 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -145.871 Base-Backbone interact. energy: 4.114 local terms energy: -131.771818 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934978 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.005 local terms energy: -168.581040 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.524 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.565160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071320 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.630 local terms energy: -158.238690 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.180 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -600.200692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331026 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.003 local terms energy: -171.036098 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -47.951 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: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972322 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -168.934 Base-Backbone interact. energy: 2.783 local terms energy: -155.361873 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.182436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248313 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.034448 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -581.996985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557080 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.000 local terms energy: -156.658487 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.772 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -561.785470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936545 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.000 local terms energy: -148.431816 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -498.000202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797053 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.426 local terms energy: -143.274725 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -554.379914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782117 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.010 local terms energy: -141.578082 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.911 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -487.764961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.764961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.618049 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -130.696 Base-Backbone interact. energy: 0.380 local terms energy: -124.454281 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238195 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.922967 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.889 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -603.145796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559124 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.390852 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.616273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832462 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -170.472414 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -592.691408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923472 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.007 local terms energy: -153.400387 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -587.054123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248727 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -153.793284 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -597.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319110 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.000 local terms energy: -158.905979 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.343432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542511 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.140 local terms energy: -141.588717 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.181 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -511.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845012 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -149.094 Base-Backbone interact. energy: 1.841 local terms energy: -125.872003 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -564.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790844 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -143.535558 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -493.544202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.184508 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -131.848 Base-Backbone interact. energy: 0.386 local terms energy: -130.365397 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.772785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086556 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.042 local terms energy: -162.785036 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -51.184 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.633723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853333 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.003 local terms energy: -159.549198 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.330 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.502065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722063 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -162.003 Base-Backbone interact. energy: 0.472 local terms energy: -164.283116 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.903288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360086 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.003 local terms energy: -161.146515 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850515 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.008 local terms energy: -163.195883 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -583.274066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427613 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.042 local terms energy: -155.115311 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -563.132264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430703 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.002 local terms energy: -141.644361 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -553.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885797 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.289 local terms energy: -131.001998 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -47.445 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -485.278341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.180803 (E_RNA) where: Base-Base interactions energy: -369.143 where: short stacking energy: -134.407 Base-Backbone interact. energy: 6.296 local terms energy: -126.292635 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -516.001970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.001970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700939 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -140.720 Base-Backbone interact. energy: 2.143 local terms energy: -130.927699 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -615.453194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.720965 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.000 local terms energy: -169.852679 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.481 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.119276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314938 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.004 local terms energy: -161.067402 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -601.528220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950249 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.010 local terms energy: -155.504978 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.146925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298299 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.005 local terms energy: -147.171476 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -591.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025399 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -159.500188 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -584.696746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010141 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.003 local terms energy: -149.778738 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -555.543565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728148 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.002 local terms energy: -129.640813 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -560.838905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.192644 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.015 local terms energy: -147.649665 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -50.090 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: 156 Temperature: 1.300000 Total energy: -500.912891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740636 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -137.603 Base-Backbone interact. energy: 2.424 local terms energy: -134.411855 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 2.828 (S_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: -494.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602452 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.043 local terms energy: -128.494907 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.205 (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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -621.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.958387 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -178.351 Base-Backbone interact. energy: -0.156 local terms energy: -174.789313 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.276855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338004 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.004 local terms energy: -166.899079 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.818038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004954 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.336 local terms energy: -158.197456 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.315 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -584.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951087 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.001 local terms energy: -149.532068 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -51.488 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -592.429360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771906 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.124 local terms energy: -160.243270 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -573.094585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408652 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.007 local terms energy: -151.310653 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -570.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466454 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.052 local terms energy: -148.998611 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -564.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290371 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -156.388 Base-Backbone interact. energy: 0.082 local terms energy: -155.130882 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -511.612921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.612921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.568202 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -143.989 Base-Backbone interact. energy: -1.373 local terms energy: -131.811269 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -490.076627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551623 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -131.657 Base-Backbone interact. energy: 3.332 local terms energy: -123.155901 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -39.479 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.870262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.034777 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.009 local terms energy: -165.218062 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.788 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.531358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613010 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.010 local terms energy: -163.870129 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.023 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -595.652755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856959 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.011 local terms energy: -157.736955 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.660 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -577.994972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360540 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.003 local terms energy: -143.697861 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -581.115025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272757 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.004 local terms energy: -157.612597 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -582.107076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563952 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.003 local terms energy: -152.128374 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -567.673078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953886 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.468438 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -569.173684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468090 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -143.245291 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -49.749 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -511.367322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.367322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.070961 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -132.832 Base-Backbone interact. energy: 1.581 local terms energy: -139.081767 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -38.048 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -464.360259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.360259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.247822 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -134.072 Base-Backbone interact. energy: 4.524 local terms energy: -134.608099 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -611.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911935 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.007 local terms energy: -166.097020 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -602.932688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042128 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.002 local terms energy: -165.483344 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.178593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310534 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.005 local terms energy: -152.741630 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.693 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -595.127073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591834 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.005 local terms energy: -158.396621 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.015 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -588.233765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411828 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.002 local terms energy: -153.680975 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -583.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430848 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.156 local terms energy: -157.703024 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -567.889325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286810 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.062 local terms energy: -151.881669 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -574.611721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923118 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.160 local terms energy: -154.171243 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -499.376313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.782915 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -131.581 Base-Backbone interact. energy: 1.369 local terms energy: -129.264794 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -447.767236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.767236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552369 (E_RNA) where: Base-Base interactions energy: -350.632 where: short stacking energy: -133.105 Base-Backbone interact. energy: 1.885 local terms energy: -114.420607 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -618.154970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.402739 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.002 local terms energy: -171.971490 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.131 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -612.144252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.144252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401555 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.285 local terms energy: -168.207225 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -53.047 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534645 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -166.430 Base-Backbone interact. energy: 0.225 local terms energy: -162.664721 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -575.089737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323063 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.579 local terms energy: -147.372028 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.047 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: 160 Temperature: 1.100000 Total energy: -583.641195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917449 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.000 local terms energy: -149.107264 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -568.877453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047282 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.000 local terms energy: -151.474308 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -567.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848568 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.122 local terms energy: -140.615858 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -561.087988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.087988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472638 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -136.306548 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -474.036768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630742 (E_RNA) where: Base-Base interactions energy: -349.847 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.472 local terms energy: -129.677938 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -493.973486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.512378 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -145.266 Base-Backbone interact. energy: 3.313 local terms energy: -103.906235 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.974350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150541 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.000 local terms energy: -165.850815 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.016505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213165 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.013 local terms energy: -165.704200 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -588.342401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499263 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.587 local terms energy: -147.038516 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.787 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577776 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.123 local terms energy: -158.156391 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.590 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -579.434950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952516 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.003 local terms energy: -158.873105 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -578.085753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518727 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.010 local terms energy: -157.173615 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -560.906656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.214308 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.001 local terms energy: -141.745067 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -44.914 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -552.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.563589 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.001 local terms energy: -139.570817 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -483.483006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.140779 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -145.196 Base-Backbone interact. energy: 0.011 local terms energy: -112.221010 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 6.658 (S_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: 161 Temperature: 1.350000 Total energy: -497.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400686 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -139.914 Base-Backbone interact. energy: 3.408 local terms energy: -133.878067 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -614.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.460359 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.002 local terms energy: -172.502078 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -52.161 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259359 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.004 local terms energy: -160.680468 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081433 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.000 local terms energy: -158.880912 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -587.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597813 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.001 local terms energy: -148.621595 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -577.654814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962727 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.009 local terms energy: -150.223472 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.270022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633088 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.044 local terms energy: -151.124054 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -549.655381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799362 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.199 local terms energy: -135.610931 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -549.602807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040183 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -161.905 Base-Backbone interact. energy: 0.456 local terms energy: -129.932655 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -505.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.644319 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -146.345 Base-Backbone interact. energy: 0.070 local terms energy: -123.443024 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -540.139522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556683 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.581 local terms energy: -137.718661 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.017723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301705 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.012 local terms energy: -169.905236 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -609.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739825 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.005 local terms energy: -170.054898 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.003278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111777 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.004 local terms energy: -150.391623 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.373608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954542 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.164 local terms energy: -157.544957 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.181 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -588.787810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973338 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.241 local terms energy: -158.943801 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -582.598153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834626 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.107236 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.576 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -554.737024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639298 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.290 local terms energy: -152.282834 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -557.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038197 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.007 local terms energy: -147.908868 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -503.091817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484145 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.140 local terms energy: -123.365548 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -528.326633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396637 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.046 local terms energy: -117.866998 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 1.070 (S_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: 164 Temperature: 0.900000 Total energy: -607.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004699 (E_RNA) where: Base-Base interactions energy: -451.155 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.575 local terms energy: -157.549115 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.479343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694429 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.007 local terms energy: -162.445803 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -590.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214893 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.010 local terms energy: -159.723416 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233138 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.157 local terms energy: -153.325151 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -590.579468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150144 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.000 local terms energy: -162.553987 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -582.028203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361967 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.067 local terms energy: -162.157246 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.863 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -553.096488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754089 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.248 local terms energy: -150.272905 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -564.816640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295933 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.002 local terms energy: -148.268651 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -541.305958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.771676 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.007 local terms energy: -132.834417 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -45.235 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -497.047982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.498416 (E_RNA) where: Base-Base interactions energy: -376.736 where: short stacking energy: -138.035 Base-Backbone interact. energy: 1.092 local terms energy: -121.854074 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.137126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.310013 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.003 local terms energy: -162.924912 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -52.096 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826588 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.028 local terms energy: -157.456693 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.338 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: 165 Temperature: 1.000000 Total energy: -594.335135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554788 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.003 local terms energy: -160.586100 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754281 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.156 local terms energy: -147.281384 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -571.281970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701404 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.010 local terms energy: -144.758934 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -48.222 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -575.461663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866189 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.002 local terms energy: -149.817452 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -567.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800406 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -144.446153 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.274 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -562.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432478 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.003 local terms energy: -142.792572 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -557.107970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422293 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.003 local terms energy: -142.741387 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -496.422374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830818 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -138.642 Base-Backbone interact. energy: 4.011 local terms energy: -122.752353 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 1.408 (S_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: 166 Temperature: 0.900000 Total energy: -601.305951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460649 (E_RNA) where: Base-Base interactions energy: -450.642 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.005 local terms energy: -152.648574 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630565 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.917927 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446023 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.002 local terms energy: -165.705239 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -590.194589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324670 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.054698 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -590.285005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511329 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.000 local terms energy: -160.171285 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -578.833892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203691 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.003 local terms energy: -156.395328 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.544 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: 166 Temperature: 1.200000 Total energy: -566.905470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265160 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.043 local terms energy: -156.086356 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -555.222105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409925 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.043 local terms energy: -142.857340 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -559.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862529 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.004 local terms energy: -142.865675 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -514.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784598 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -147.783 Base-Backbone interact. energy: 3.614 local terms energy: -129.736693 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.668380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090120 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.006 local terms energy: -166.378158 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.269002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496825 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.002 local terms energy: -158.052238 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.727 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816423 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.002 local terms energy: -157.912476 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -588.538841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845521 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.000 local terms energy: -157.133763 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.940 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -586.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830338 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.044557 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -574.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289343 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.002 local terms energy: -143.547127 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -564.193634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659024 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.240 local terms energy: -150.323659 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -557.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542644 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.030 local terms energy: -140.755924 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -551.764292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061689 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.001 local terms energy: -133.055098 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -496.122271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948934 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -137.503 Base-Backbone interact. energy: 1.924 local terms energy: -127.128407 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -614.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.213290 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.001 local terms energy: -175.945102 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -51.699 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -591.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156443 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.004 local terms energy: -157.361244 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.104 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.669078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073013 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.000 local terms energy: -164.234868 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.241322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337568 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.000 local terms energy: -148.335650 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.970 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -590.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848934 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.123 local terms energy: -157.878382 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.892 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -571.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978720 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.010 local terms energy: -144.792345 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -567.540512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756347 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.006 local terms energy: -140.049771 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -555.503783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054857 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -157.600 Base-Backbone interact. energy: 1.902 local terms energy: -137.165173 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.627 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -500.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.463236 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -140.895 Base-Backbone interact. energy: 2.465 local terms energy: -125.036028 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -550.127131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197318 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.001 local terms energy: -131.848852 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.579 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -607.660662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813736 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.077 local terms energy: -169.030576 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -593.832572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078601 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.114440 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -583.111018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291400 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.006 local terms energy: -155.547099 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.658219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751010 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -150.752133 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518279 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.710163 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -574.084214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359843 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.014 local terms energy: -149.243375 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -579.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097277 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.839010 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -564.082609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240498 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -160.010 Base-Backbone interact. energy: 0.941 local terms energy: -144.883374 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -494.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.746552 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -143.062 Base-Backbone interact. energy: 1.547 local terms energy: -119.201583 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -542.717990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.853533 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.005 local terms energy: -136.655583 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.048239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490949 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.005 local terms energy: -164.652065 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.669 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -599.072148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135337 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.693643 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -598.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541915 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.018 local terms energy: -157.766167 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -51.296 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -592.228047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615112 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.362 local terms energy: -158.163034 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -581.721228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972230 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.012 local terms energy: -151.034250 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.300 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -584.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191896 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.910987 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.284 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -558.186976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855750 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.004 local terms energy: -142.097863 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -49.027 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -573.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324736 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -158.412682 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.063 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -554.859817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290131 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -137.487582 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -488.341426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.945266 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.103 local terms energy: -102.559532 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.604 (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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.169361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.169361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408467 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.000 local terms energy: -160.992703 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.178 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: 171 Temperature: 0.950000 Total energy: -599.979402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104813 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.003 local terms energy: -161.083006 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -602.539665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575161 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.003 local terms energy: -152.801656 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.100 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.752384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823897 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.004 local terms energy: -165.519361 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -51.963 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -580.505876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605669 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.002 local terms energy: -146.294056 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.478 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -576.535529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982579 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.004 local terms energy: -156.920261 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -576.143649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503769 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.631 local terms energy: -145.678478 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -567.126108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.389024 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.001 local terms energy: -150.937657 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -571.895120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.895120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446309 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.217 local terms energy: -156.974881 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -497.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984663 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -139.041 Base-Backbone interact. energy: 4.184 local terms energy: -111.597278 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -39.911 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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -613.381644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540060 (E_RNA) where: Base-Base interactions energy: -448.143 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.002 local terms energy: -165.395345 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -52.851 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: 172 Temperature: 0.950000 Total energy: -599.282995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422638 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -166.991166 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -598.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837469 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.000 local terms energy: -157.721899 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313587 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.043 local terms energy: -154.013779 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241831 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.243703 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -575.755461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329219 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.001 local terms energy: -153.874426 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.642779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914527 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -139.710788 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.616 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -568.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597369 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.468 local terms energy: -143.923089 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -563.163261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720554 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.003 local terms energy: -139.705902 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -492.511022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.633491 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -129.716 Base-Backbone interact. energy: 3.586 local terms energy: -134.057838 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.265139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.265139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553836 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.575 local terms energy: -159.679649 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.882413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.062630 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.414 local terms energy: -166.730414 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.785399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.785399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907909 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.047 local terms energy: -158.604717 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -595.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688161 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -158.526104 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.322541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547578 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.012 local terms energy: -148.911866 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.790 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -570.660956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207202 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.083 local terms energy: -145.091060 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.276139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668580 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -144.583276 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -567.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014180 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.002 local terms energy: -154.630660 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.202 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -547.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180559 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.632 local terms energy: -133.008825 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -511.402524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.408900 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -145.202 Base-Backbone interact. energy: 3.340 local terms energy: -138.515357 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.444981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.718571 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.872080 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -608.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877047 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.042 local terms energy: -162.477180 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.573 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.308919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541597 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.000 local terms energy: -166.178816 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -594.676356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076910 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.002 local terms energy: -158.358810 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.935 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.820122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986969 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.002 local terms energy: -147.232069 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -576.842178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968105 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.359973 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.236 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -585.121262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451288 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.006 local terms energy: -145.744769 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -572.186555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492913 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.008 local terms energy: -143.714386 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -553.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123039 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.005 local terms energy: -131.512326 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -46.154 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -489.947585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.937435 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.388 local terms energy: -129.578118 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022468 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.047 local terms energy: -162.082289 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.957 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -592.969604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172938 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.003 local terms energy: -146.440060 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.305 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -598.405994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818465 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.006 local terms energy: -159.459121 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.838366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111953 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.002 local terms energy: -165.487101 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.649 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.324967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628099 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.005 local terms energy: -148.771126 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.320 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -581.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762709 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.124 local terms energy: -153.677877 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -571.524807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751588 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.011 local terms energy: -150.620507 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -572.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275093 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.125 local terms energy: -152.192843 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.879 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -545.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360137 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.000 local terms energy: -148.100558 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -471.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.561935 (E_RNA) where: Base-Base interactions energy: -355.879 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.548 local terms energy: -117.134945 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -35.817 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875448 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.018 local terms energy: -159.332961 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.342560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535615 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.021 local terms energy: -159.849892 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684934 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.658077 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -593.614745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972294 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.001 local terms energy: -152.755436 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.359193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879777 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.002 local terms energy: -152.061273 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.547 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: 176 Temperature: 1.150000 Total energy: -588.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996916 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.000 local terms energy: -159.345193 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.393 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -574.909078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172852 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.003 local terms energy: -146.223118 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -557.235119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.235119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569156 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.137 local terms energy: -141.189931 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -547.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368042 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.289 local terms energy: -141.790673 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -476.051316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.051316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810218 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.846 local terms energy: -124.384576 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 5.759 (S_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: 177 Temperature: 0.900000 Total energy: -608.774055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.774055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942839 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.006 local terms energy: -164.174830 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.831538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.831538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897752 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.010 local terms energy: -160.827479 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.952 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: 177 Temperature: 1.000000 Total energy: -597.457041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584701 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.008 local terms energy: -163.739682 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -580.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087678 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.005 local terms energy: -154.495170 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.143726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238845 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.010 local terms energy: -163.362568 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -573.685163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213814 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.051228 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.635 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: 177 Temperature: 1.200000 Total energy: -580.254685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527447 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -154.646164 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.337 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: 177 Temperature: 1.250000 Total energy: -560.545644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765150 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.157 local terms energy: -150.640053 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -550.474775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031325 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.576 local terms energy: -145.910911 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -452.640877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645476 (E_RNA) where: Base-Base interactions energy: -335.021 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.658 local terms energy: -122.967191 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.818090 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.000 local terms energy: -170.463665 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.604 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -604.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756496 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.204950 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.881185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950271 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -168.420706 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -588.447339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628131 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.071 local terms energy: -163.890548 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -587.190677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467311 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.292 local terms energy: -159.284547 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.351595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499602 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.630 local terms energy: -151.365762 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -574.842836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997978 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.002 local terms energy: -152.630167 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -573.149628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612175 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.000 local terms energy: -156.099955 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -547.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947548 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.000 local terms energy: -135.930970 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -45.206 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -492.539324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118134 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.114 local terms energy: -124.230553 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.005375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.349102 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.192 local terms energy: -164.362363 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453124 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.010 local terms energy: -165.359816 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.186 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -597.835619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197095 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.122 local terms energy: -150.730996 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.632 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: 179 Temperature: 1.050000 Total energy: -595.268889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342829 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.291 local terms energy: -161.493834 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -580.263160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471568 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.061 local terms energy: -148.073243 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.924589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323052 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -155.963230 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.034292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.034292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.166974 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.042 local terms energy: -147.532108 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -590.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504126 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.001 local terms energy: -158.013450 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -550.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960241 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.123 local terms energy: -130.547548 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -455.791773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.697835 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -127.278 Base-Backbone interact. energy: 0.732 local terms energy: -120.651834 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 3.906 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.552529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.552529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.601124 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.008 local terms energy: -166.324358 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.472 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -610.915175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.251052 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.017 local terms energy: -173.264127 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -600.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857770 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.005 local terms energy: -162.395212 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -599.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050470 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.122 local terms energy: -162.979218 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -597.405733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751573 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.926329 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.699 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548791 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -164.033 Base-Backbone interact. energy: 0.384 local terms energy: -150.675668 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -567.310859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464306 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -138.871331 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -48.481 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473529 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.001 local terms energy: -152.287372 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -561.228461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591922 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.008 local terms energy: -148.809932 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.878 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -439.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802835 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -126.357 Base-Backbone interact. energy: 1.381 local terms energy: -124.592864 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -33.695 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030631 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -163.744302 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.235297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403867 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -164.822862 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -594.458527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558462 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.010 local terms energy: -160.879505 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.211 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.961367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080512 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -156.031590 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.507769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765461 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.002 local terms energy: -148.515968 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -578.028089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406662 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.004 local terms energy: -158.517782 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.183 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -564.504724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839379 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.219 local terms energy: -146.613737 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.107 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -563.114954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346171 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.002 local terms energy: -146.535140 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -49.924 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -546.578613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527397 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.006 local terms energy: -137.755495 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -459.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411988 (E_RNA) where: Base-Base interactions energy: -336.932 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.290 local terms energy: -127.189650 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 4.788 (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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.355053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.558176 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -166.139761 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.227509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227509 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -166.291736 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -606.026159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318002 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.001 local terms energy: -166.357981 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.674 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: 182 Temperature: 1.050000 Total energy: -591.639860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108544 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -156.216114 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -584.342486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417947 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.246 local terms energy: -163.584921 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -573.518962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302754 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.002 local terms energy: -155.109964 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -581.740992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972662 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.003 local terms energy: -157.689669 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -556.598784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994124 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.001 local terms energy: -144.373343 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.664 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -459.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.694730 (E_RNA) where: Base-Base interactions energy: -336.507 where: short stacking energy: -126.242 Base-Backbone interact. energy: -0.405 local terms energy: -131.376893 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -549.155712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718108 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.197 local terms energy: -144.951631 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.400704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696276 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.002 local terms energy: -170.869791 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.813 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.963404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342401 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.001 local terms energy: -167.246397 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -589.999030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287366 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -149.362113 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -591.644125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774011 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.560650 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -50.452 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: 183 Temperature: 1.100000 Total energy: -581.224170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428084 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -152.196068 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -580.578669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914416 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.005 local terms energy: -154.099048 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -568.820957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282037 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.019 local terms energy: -136.479491 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -47.397 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: 183 Temperature: 1.250000 Total energy: -555.592132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241589 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.157 local terms energy: -134.579918 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -47.611 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: 183 Temperature: 1.300000 Total energy: -453.713706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.255515 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -125.919 Base-Backbone interact. energy: 5.905 local terms energy: -129.665354 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -557.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114450 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.492 local terms energy: -145.721785 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.406 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057255 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.002 local terms energy: -168.261381 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.246184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454665 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -167.903650 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.445 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -591.826351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074995 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.455594 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.894 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -603.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057365 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.571376 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -48.588 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: 184 Temperature: 1.100000 Total energy: -585.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663623 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.106 local terms energy: -155.874949 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.186 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -591.403359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613948 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.003 local terms energy: -161.220384 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.273 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -571.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532038 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.625 Base-Backbone interact. energy: 0.731 local terms energy: -155.972974 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.239 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -549.218069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493368 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -163.052 Base-Backbone interact. energy: 0.688 local terms energy: -136.366914 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -548.620883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044111 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.592 local terms energy: -126.504568 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -432.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.453874 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.672 local terms energy: -110.051930 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -613.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786454 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.005 local terms energy: -164.460022 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -609.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722034 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -164.351990 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.700 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.007341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683170 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.006 local terms energy: -164.340315 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.392 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.268603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425981 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.003 local terms energy: -151.824173 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -583.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077679 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.031 local terms energy: -161.443599 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -582.201561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440043 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.258 local terms energy: -152.155912 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -567.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186439 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.002 local terms energy: -143.075936 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -560.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390479 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.024 local terms energy: -152.070663 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -554.556114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793783 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.034 local terms energy: -144.341590 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -428.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228308 (E_RNA) where: Base-Base interactions energy: -315.927 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.120 local terms energy: -118.181949 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -609.994077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136030 (E_RNA) where: Base-Base interactions energy: -451.070 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.000 local terms energy: -159.065346 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.392248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821851 (E_RNA) where: Base-Base interactions energy: -450.653 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.057 local terms energy: -156.112159 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.337 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: 186 Temperature: 1.000000 Total energy: -596.952333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046136 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.013 local terms energy: -166.384658 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519728 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.013 local terms energy: -157.111060 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -595.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037839 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.002 local terms energy: -158.609010 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684537 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.046 local terms energy: -154.550930 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -571.536601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271550 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.298 local terms energy: -164.178299 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -546.539140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.539140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.968046 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.588 local terms energy: -126.959456 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -48.166 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -545.995628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373358 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.010 local terms energy: -129.895241 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -487.442703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751446 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.417 local terms energy: -124.075235 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929112 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.000 local terms energy: -161.002657 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -608.096520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208630 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.000 local terms energy: -166.488625 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.536258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801606 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.180299 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -593.954803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158350 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.000 local terms energy: -159.372576 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -579.809487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981085 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.025 local terms energy: -152.416265 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.172 (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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.117269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213161 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.243 local terms energy: -136.731652 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.254 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -565.550407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024970 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.005 local terms energy: -149.543371 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -565.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899151 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -140.376633 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -543.646462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838049 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.241 local terms energy: -129.961285 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.319 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -483.388570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.388570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054788 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -132.433 Base-Backbone interact. energy: 3.639 local terms energy: -125.663375 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -622.156627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.156627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183413 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.001 local terms energy: -169.864965 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -604.016250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259018 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.006748 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -599.359876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605172 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.315 local terms energy: -161.229695 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992602 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.580 local terms energy: -161.863018 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.564082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847112 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.041 local terms energy: -157.146113 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -52.493 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -574.409098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590668 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.315 local terms energy: -148.222731 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -565.683238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906268 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.000 local terms energy: -151.986969 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.529 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -561.499787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844105 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.003 local terms energy: -150.261556 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.325 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -558.268004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502312 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.011 local terms energy: -148.970974 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.965 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.527017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650491 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -125.877 Base-Backbone interact. energy: 0.920 local terms energy: -132.260393 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 2.123 (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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.458703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.458703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920761 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.001 local terms energy: -172.701857 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.250377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342443 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -166.203748 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -590.713294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811078 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.486 local terms energy: -156.507763 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826546 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.239 local terms energy: -163.673484 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -586.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299079 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.018 local terms energy: -159.175901 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -576.586068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126139 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.000 local terms energy: -154.418537 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -576.052135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723546 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -156.513 Base-Backbone interact. energy: 0.136 local terms energy: -159.303703 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -553.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723047 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -135.716241 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -561.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757548 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.001 local terms energy: -152.277691 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -484.062382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.062382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733359 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -130.683 Base-Backbone interact. energy: 1.379 local terms energy: -125.002932 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -619.901959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.901959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.056230 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.003 local terms energy: -168.416811 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.383 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: 190 Temperature: 0.950000 Total energy: -606.011590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037646 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.041 local terms energy: -163.945817 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -51.723 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.782977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028352 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.005 local terms energy: -155.557397 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.651 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: 190 Temperature: 1.050000 Total energy: -592.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068690 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.280 local terms energy: -155.640366 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.200 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -585.322673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770113 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.002 local terms energy: -155.682610 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -566.477137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665407 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.569 local terms energy: -142.173098 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -565.109798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413906 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.005 local terms energy: -135.755225 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.530 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -577.810971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172636 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -150.814430 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -552.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482867 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.004 local terms energy: -141.443914 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -485.260280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293786 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.279 local terms energy: -118.447814 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.087208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463302 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.003 local terms energy: -166.716186 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -52.422 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.899614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513298 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.002 local terms energy: -168.089744 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202872 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.006 local terms energy: -152.848952 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -589.004921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149413 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -164.254 Base-Backbone interact. energy: 0.481 local terms energy: -156.938293 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -592.478051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709288 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.006 local terms energy: -160.979100 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.994 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.041618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585835 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.005 local terms energy: -143.365175 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.156478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294811 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.004 local terms energy: -137.081148 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -562.514141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861668 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.002 local terms energy: -136.796820 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.952 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: 191 Temperature: 1.300000 Total energy: -550.106453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.106453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498571 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.212 local terms energy: -146.623106 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -484.826250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.826250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636478 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.119 local terms energy: -130.928133 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -615.598090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.598090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.052694 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.042 local terms energy: -174.494652 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.460 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.785778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837907 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.001 local terms energy: -162.930432 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.148854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461634 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -161.783816 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.794 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.361763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029041 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.042 local terms energy: -160.880848 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.435 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831696 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.225 local terms energy: -162.821461 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.392112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269091 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.504 local terms energy: -156.273560 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -579.389882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957602 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.003 local terms energy: -155.943511 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.666 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -571.815157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034375 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -163.236 Base-Backbone interact. energy: 0.603 local terms energy: -153.834239 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -565.671635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000975 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.123 local terms energy: -132.808633 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -464.989976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.093500 (E_RNA) where: Base-Base interactions energy: -340.706 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.929 local terms energy: -126.458479 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -38.254 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.488804 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.003 local terms energy: -163.108755 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.165526 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.483477 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.675541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863120 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.044 local terms energy: -155.152436 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.643438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996641 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.001 local terms energy: -158.439586 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -596.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190257 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.008 local terms energy: -156.928457 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -576.033189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275252 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.866 local terms energy: -159.535737 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -569.389007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619362 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -147.929946 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -543.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938672 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.003 local terms energy: -129.370566 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.852 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -554.587316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.933403 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -153.770 Base-Backbone interact. energy: 0.161 local terms energy: -142.797572 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -479.810018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.810018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.742536 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -133.769 Base-Backbone interact. energy: 2.696 local terms energy: -115.735394 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.368395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557698 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.000 local terms energy: -166.298187 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -597.254185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489304 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.209 local terms energy: -165.011273 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177667 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.001 local terms energy: -152.657164 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051437 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.000 local terms energy: -150.303063 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -46.693 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -589.015378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393833 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.000 local terms energy: -155.965891 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.305 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: 194 Temperature: 1.150000 Total energy: -585.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978231 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.125 local terms energy: -156.957165 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -582.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826777 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.000 local terms energy: -151.734969 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -560.477975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827747 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.002 local terms energy: -138.116880 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -556.756711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028503 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.207 local terms energy: -138.180580 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -481.340239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906657 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.909 local terms energy: -121.989592 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 1.566 (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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.846618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970888 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.952439 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.792519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834505 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.002 local terms energy: -163.153598 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -49.644 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809942 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.001 local terms energy: -162.486742 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -593.960900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107405 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.453448 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.522570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733239 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.007 local terms energy: -151.072494 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.564 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: 195 Temperature: 1.150000 Total energy: -581.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060372 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.002 local terms energy: -161.663702 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.635 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -568.429523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793188 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.165 local terms energy: -147.299823 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -569.772654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109802 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.941627 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -555.552018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757912 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.007 local terms energy: -134.945639 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -492.261703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207450 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.410 local terms energy: -124.717087 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.195834 (E_RNA) where: Base-Base interactions energy: -450.920 where: short stacking energy: -178.049 Base-Backbone interact. energy: -0.001 local terms energy: -158.274912 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.434 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.025564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315426 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.000 local terms energy: -165.930515 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.402 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736722 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.000 local terms energy: -166.862596 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.629 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.660724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779767 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.007 local terms energy: -160.269424 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -45.236 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -575.364529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100359 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.452 local terms energy: -148.776570 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -47.536 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -570.040134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435999 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.032 local terms energy: -139.544258 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.666710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761004 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.042 local terms energy: -152.685443 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230007 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.046 local terms energy: -141.895781 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -549.954138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278937 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.023 local terms energy: -136.554256 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -483.626263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.261474 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.457 local terms energy: -122.948266 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -619.216371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.216371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.335633 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.000 local terms energy: -168.996788 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -51.433 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992936 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -155.068807 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -590.930199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124981 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.020402 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.724 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -595.393865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665080 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.762845 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -567.339237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589039 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.258 local terms energy: -139.710449 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -49.342 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -583.314560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422903 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -152.641722 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.570 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -572.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916740 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.002 local terms energy: -143.492583 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -45.614 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -555.787381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184827 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -158.552 Base-Backbone interact. energy: 3.529 local terms energy: -141.817069 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -50.541 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: 197 Temperature: 1.300000 Total energy: -549.377763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725765 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -149.654 Base-Backbone interact. energy: 0.100 local terms energy: -147.555051 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -488.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423176 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.149 local terms energy: -130.099663 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.695058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977403 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.000 local terms energy: -163.808511 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.367002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518671 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.000 local terms energy: -161.718000 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.075821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532371 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.003 local terms energy: -164.088123 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -600.911532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001777 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.770597 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.954669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166082 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.002 local terms energy: -153.457496 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.594 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: 198 Temperature: 1.150000 Total energy: -572.137236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193072 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -141.024472 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376722 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -146.010793 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.105099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437293 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.123 local terms energy: -148.843062 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -543.539142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817069 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.004 local terms energy: -143.829874 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -462.593915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832822 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.217 local terms energy: -117.659660 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.271931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524581 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.000 local terms energy: -161.817951 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441065 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.239 local terms energy: -158.240870 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -600.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044214 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.002 local terms energy: -165.897246 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.789740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187905 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.000 local terms energy: -162.785652 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.792105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985399 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.002 local terms energy: -151.738444 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.218 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -574.265609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712697 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.160 local terms energy: -152.771742 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -566.022743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268959 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.588 local terms energy: -144.127040 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -572.051417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899007 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.197 local terms energy: -151.516611 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.394 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -535.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.785193 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -157.160 Base-Backbone interact. energy: 1.024 local terms energy: -138.849223 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -43.992 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -459.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886503 (E_RNA) where: Base-Base interactions energy: -343.362 where: short stacking energy: -122.910 Base-Backbone interact. energy: 2.991 local terms energy: -124.514791 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.698599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807021 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.960086 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.730 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: 200 Temperature: 0.950000 Total energy: -596.725986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997972 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.000 local terms energy: -161.973086 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.548 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -594.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471259 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.001 local terms energy: -150.062595 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -600.228041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553227 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -168.077205 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.751 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -586.984339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.984339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492915 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.507778 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.724472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823785 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.280 local terms energy: -153.826170 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.490 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -563.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060817 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -168.760 Base-Backbone interact. energy: 3.013 local terms energy: -133.699312 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -566.697000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762888 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.002 local terms energy: -157.411878 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -536.701184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.701184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931931 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.005 local terms energy: -131.842550 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -483.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.133034 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -137.440 Base-Backbone interact. energy: -1.007 local terms energy: -114.351345 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.152 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -606.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804256 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.002 local terms energy: -166.676216 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -609.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817729 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.000 local terms energy: -169.388790 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -52.628 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -605.794736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.794736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881373 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.410233 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.406 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.775228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119987 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.198 local terms energy: -155.815209 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514573 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.122 local terms energy: -144.595970 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -584.691117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031001 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.003 local terms energy: -156.641018 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -559.912098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021373 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.008 local terms energy: -144.788187 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.251 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -550.481164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536204 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.158 local terms energy: -153.640685 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -568.282579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014393 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.048 local terms energy: -161.246495 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -491.368225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.854252 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -136.011 Base-Backbone interact. energy: 1.495 local terms energy: -127.891094 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 4.486 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -615.704807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.704807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.085095 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.012 local terms energy: -171.838319 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.996 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.688102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849474 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.003 local terms energy: -162.188840 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.757 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -606.182096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.374711 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -175.893 Base-Backbone interact. energy: -0.005 local terms energy: -162.585916 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043294 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.000 local terms energy: -162.777730 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.678870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184760 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.002 local terms energy: -164.381439 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -569.946275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079528 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.001 local terms energy: -146.305385 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.424 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -558.128890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510172 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.811 local terms energy: -137.948575 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -553.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976834 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.004 local terms energy: -148.272137 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -494.854803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.854803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.757059 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -131.277 Base-Backbone interact. energy: 2.767 local terms energy: -144.236407 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 2.902 (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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -556.513081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403738 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -148.235123 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -609.301692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.301692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385838 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.007 local terms energy: -168.529369 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343441 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.003 local terms energy: -158.705183 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -605.898196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158862 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.239 local terms energy: -166.644185 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -595.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622651 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -163.027468 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -583.774912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799937 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -169.318 Base-Backbone interact. energy: 0.943 local terms energy: -163.333592 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -50.393 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -578.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543790 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.212 local terms energy: -158.356125 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.810 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.822360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072880 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.078 local terms energy: -150.191355 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -551.917641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341537 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.001 local terms energy: -138.819421 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -496.510079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416883 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.265 local terms energy: -119.396331 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 4.907 (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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -547.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845373 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.239 local terms energy: -137.559376 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.200963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327258 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.239 local terms energy: -158.947681 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -608.324577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716404 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.000 local terms energy: -165.608040 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233638 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -165.945 Base-Backbone interact. energy: 0.586 local terms energy: -168.391135 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -584.802686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126885 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -155.357701 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.332 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.427459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861230 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.043 local terms energy: -149.762366 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.212365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507494 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.002 local terms energy: -144.283339 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -560.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001768 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.007 local terms energy: -138.219737 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.141 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.416405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604790 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.003 local terms energy: -149.068535 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -546.138730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489900 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.003 local terms energy: -142.338071 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -474.253107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.253107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726438 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.130 local terms energy: -112.392950 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150295 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -156.243569 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.321607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437162 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.003 local terms energy: -157.580519 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -609.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512862 (E_RNA) where: Base-Base interactions energy: -449.617 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.000 local terms energy: -159.895596 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -594.672572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955312 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.002 local terms energy: -163.538897 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -578.880694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063406 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.003 local terms energy: -141.624273 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -47.346 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -560.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607495 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.001 local terms energy: -151.102521 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -570.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304814 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.004 local terms energy: -149.896172 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -563.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555424 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.001 local terms energy: -138.552537 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -47.852 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -539.397596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651974 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.003 local terms energy: -133.555874 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -468.692726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.053158 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -130.445 Base-Backbone interact. energy: 0.724 local terms energy: -125.089725 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -610.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552550 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.042 local terms energy: -165.204363 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -611.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139993 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.003 local terms energy: -167.917420 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.498 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.711952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.822258 (E_RNA) where: Base-Base interactions energy: -445.489 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.001 local terms energy: -157.331970 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.364 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -594.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515922 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.156 local terms energy: -159.970598 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.594 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235659 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.633979 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.304 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.456365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679960 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.007 local terms energy: -153.577503 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.994788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393727 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.002 local terms energy: -153.386000 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -557.715849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524023 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.008 local terms energy: -143.245250 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -563.348184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576844 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.009 local terms energy: -150.028898 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.934 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -504.936515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.936515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640441 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.470 local terms energy: -132.161131 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.079103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382682 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.002 local terms energy: -164.075690 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -605.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351925 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.223012 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.534293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924128 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.012 local terms energy: -167.744485 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.978160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725662 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -157.860191 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.819 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -596.567620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090474 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.001 local terms energy: -166.714318 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.698 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -576.474734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597789 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -143.804403 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -555.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635927 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.002 local terms energy: -137.653036 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -563.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692320 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.000 local terms energy: -142.833560 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.118 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -554.633926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897491 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.003 local terms energy: -128.897727 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -494.965165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848737 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.510 local terms energy: -128.495601 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 3.884 (S_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: -604.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993354 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -164.900898 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.322 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: 208 Temperature: 0.950000 Total energy: -597.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349641 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.760994 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.029697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082189 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.003 local terms energy: -153.491579 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -589.071720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227303 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.003 local terms energy: -147.827955 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -586.197573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628755 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -159.979303 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.813445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847769 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -142.465705 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -560.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848451 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.002 local terms energy: -146.046051 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -561.594808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083115 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.003 local terms energy: -144.498198 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.227165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.965445 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.074 local terms energy: -127.374734 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -549.371990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703639 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.011 local terms energy: -145.544938 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -615.351824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.351824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.458021 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.002 local terms energy: -167.877045 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -599.685218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950444 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.001 local terms energy: -166.782524 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -591.593314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780050 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.388279 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -581.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852282 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.001 local terms energy: -151.630519 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -48.024 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -588.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780045 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.001 local terms energy: -161.333857 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -575.818451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272835 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -162.205 Base-Backbone interact. energy: 0.357 local terms energy: -159.064748 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.091 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -568.198974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529236 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.002 local terms energy: -145.113554 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -573.276927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002011 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.329 local terms energy: -157.297204 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -506.385952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.385952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.759483 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -146.717 Base-Backbone interact. energy: 0.775 local terms energy: -124.829326 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -548.472769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908996 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.003 local terms energy: -139.731637 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -611.741366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.303943 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.000 local terms energy: -167.354995 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -51.338 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.030202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066670 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.211 local terms energy: -161.556073 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.052 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -594.131283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474516 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.126 local terms energy: -156.727123 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -574.259648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524945 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.004 local terms energy: -154.703504 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -48.595 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -594.359391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959407 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -158.098219 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -582.538255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.952154 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.000 local terms energy: -157.933942 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.527 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.319994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996184 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.002 local terms energy: -157.850277 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -563.163544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875432 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.002 local terms energy: -150.812019 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -551.614197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408470 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.002 local terms energy: -147.085335 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -502.450837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.450837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648534 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.425 local terms energy: -130.527950 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -38.340 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.032560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317837 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.620291 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.319 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580327 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.001 local terms energy: -160.982831 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -590.040483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379165 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.004 local terms energy: -153.420018 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -594.784353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897571 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.002 local terms energy: -151.254276 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -570.949212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814245 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.005 local terms energy: -148.156108 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.865 (S_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: 211 Temperature: 1.150000 Total energy: -575.809996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138452 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.006 local terms energy: -147.692020 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -585.016383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243756 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.004 local terms energy: -148.214407 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -569.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546404 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.001 local terms energy: -146.191465 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -545.723852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051655 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.079 local terms energy: -138.003524 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -496.894943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551279 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.181 local terms energy: -132.483391 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -610.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593317 (E_RNA) where: Base-Base interactions energy: -452.745 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.001 local terms energy: -157.848077 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -611.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934781 (E_RNA) where: Base-Base interactions energy: -447.418 where: short stacking energy: -172.777 Base-Backbone interact. energy: 0.133 local terms energy: -164.649836 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.096 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -600.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229890 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.953376 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823909 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -146.608672 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.139 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -583.078968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280630 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.034 local terms energy: -158.764833 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -580.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951318 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.004 local terms energy: -147.559004 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -567.152951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414488 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.003 local terms energy: -144.263092 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.687 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -567.075086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926038 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.001 local terms energy: -138.986210 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -547.192233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567157 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.001 local terms energy: -137.065659 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.375 (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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -472.911858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240355 (E_RNA) where: Base-Base interactions energy: -358.102 where: short stacking energy: -139.980 Base-Backbone interact. energy: 1.651 local terms energy: -118.788939 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.632619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952663 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.043 local terms energy: -163.440625 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.836630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000636 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -164.780868 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.434408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503342 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.001 local terms energy: -159.465895 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.429 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -596.518646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779536 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.459021 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.612337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043637 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.703890 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194834 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.122 local terms energy: -150.585459 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.288 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -565.125830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279068 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.001 local terms energy: -150.542721 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -571.406285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594800 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.001 local terms energy: -152.892717 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -544.108950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185451 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.004 local terms energy: -137.077296 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -467.032064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.032064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708549 (E_RNA) where: Base-Base interactions energy: -355.158 where: short stacking energy: -135.912 Base-Backbone interact. energy: -1.121 local terms energy: -113.612887 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.676 (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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.392726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585300 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.001 local terms energy: -173.117259 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -612.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293297 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.001 local terms energy: -169.096910 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.367756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658187 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.004 local terms energy: -161.966858 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.796 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.322687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770782 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.001 local terms energy: -155.807331 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -590.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579940 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.133 local terms energy: -160.791279 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -571.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557331 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -157.283 Base-Backbone interact. energy: 0.073 local terms energy: -146.667354 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -50.302 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -569.107332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242604 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.001 local terms energy: -141.873522 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -573.088309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418368 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.005 local terms energy: -151.695408 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -484.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452824 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -127.703 Base-Backbone interact. energy: 1.618 local terms energy: -130.390864 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -532.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974690 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.182 local terms energy: -137.930951 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.672 (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: 215 Temperature: 0.900000 Total energy: -605.751867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.751867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888325 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.309923 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.458 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068173 (E_RNA) where: Base-Base interactions energy: -450.609 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.001 local terms energy: -157.781676 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.706406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431160 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.167 local terms energy: -165.105672 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.681523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049291 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.000 local terms energy: -166.550931 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.760577 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.006 local terms energy: -151.651816 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.901155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091656 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.306893 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -585.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427415 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.002 local terms energy: -158.963543 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.336 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: 215 Temperature: 1.250000 Total energy: -556.330269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933689 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.051 local terms energy: -148.915042 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -476.728802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543959 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -129.315 Base-Backbone interact. energy: 3.510 local terms energy: -122.401573 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -539.228262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.228262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.867394 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.001 local terms energy: -131.173924 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470255 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.000 local terms energy: -169.439094 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -607.743837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875610 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.166 local terms energy: -161.206818 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.497 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: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -601.697075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.984189 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.330 local terms energy: -159.863159 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -596.832943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340019 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.005 local terms energy: -168.436713 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -582.548296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767181 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.001 local terms energy: -148.979378 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -578.308370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615341 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.043 local terms energy: -162.709597 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -52.324 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -558.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810829 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.001 local terms energy: -145.928191 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -46.170 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.896182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145171 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.004 local terms energy: -143.822551 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -553.501733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762705 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.005 local terms energy: -138.815665 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -461.366122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.366122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.227017 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.100 local terms energy: -131.026028 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -601.737162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.737162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926833 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.011 local terms energy: -157.596189 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.670 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -609.088199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.587228 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.333 local terms energy: -166.087551 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.546 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -602.461300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575899 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.044 local terms energy: -162.452042 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -52.367 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: 217 Temperature: 1.050000 Total energy: -591.263045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504584 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.043 local terms energy: -168.190144 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -595.001232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335318 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -166.295553 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.272 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -576.096292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294876 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.167 local terms energy: -138.758536 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.500963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806092 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.041 local terms energy: -141.820146 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.507 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -553.531127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774695 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.027 local terms energy: -141.739642 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -558.410387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183135 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.009 local terms energy: -145.155749 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -461.465316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.465316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.801340 (E_RNA) where: Base-Base interactions energy: -342.731 where: short stacking energy: -130.134 Base-Backbone interact. energy: 2.243 local terms energy: -126.313497 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -616.440549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.862788 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.122 local terms energy: -171.658418 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.155 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -611.569302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723731 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.239 local terms energy: -170.132900 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.571 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.020196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430319 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.030806 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -52.382 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.543718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646913 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -159.776487 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.964 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: 218 Temperature: 1.100000 Total energy: -582.863100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212117 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.020 local terms energy: -157.839552 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.622974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705625 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.004 local terms energy: -156.941491 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535480 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.043 local terms energy: -147.620153 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -551.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477450 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.006 local terms energy: -139.589414 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -477.612699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135784 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.887 local terms energy: -129.656872 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -538.278195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953307 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.036 local terms energy: -134.429389 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.675 (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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748124 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.032 local terms energy: -163.713729 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.169 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -610.489468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527521 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.279 local terms energy: -170.359762 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.308562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580195 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.001 local terms energy: -166.205353 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -49.542 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.982507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414085 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.004 local terms energy: -152.295181 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.172 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -588.117601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250551 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.005 local terms energy: -150.013322 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.135 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -584.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086759 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.377930 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -574.270165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364668 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -161.895 Base-Backbone interact. energy: 0.751 local terms energy: -148.756172 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.406 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -503.493536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.137837 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -143.639 Base-Backbone interact. energy: 1.327 local terms energy: -132.521536 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -559.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887903 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.000 local terms energy: -146.529504 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -547.449864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.449864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862443 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.055 local terms energy: -135.383482 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -616.266872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.266872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.512476 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.001 local terms energy: -171.615866 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -51.363 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239543 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.002 local terms energy: -167.826320 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.563 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -579.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760281 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.031 local terms energy: -153.952575 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.945725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145694 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.106638 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.045391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080708 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -143.532484 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.335 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -574.231814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690178 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.042 local terms energy: -157.605443 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -576.166297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562159 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -154.316212 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -544.894689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111744 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.038 local terms energy: -136.758578 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -552.965563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476981 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.031 local terms energy: -134.845158 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.548 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -558.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224195 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.211 local terms energy: -143.866686 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -616.747850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.747850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022010 (E_RNA) where: Base-Base interactions energy: -450.407 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.001 local terms energy: -166.613913 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -588.796360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841112 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.278 local terms energy: -152.908053 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -586.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253788 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.224763 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238845 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.163249 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.973564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364036 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.044 local terms energy: -158.776277 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.827 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: 221 Temperature: 1.150000 Total energy: -584.924510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340421 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.000 local terms energy: -147.079527 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.129 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.582727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620599 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.084 local terms energy: -152.792741 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -50.981 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -559.781902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276496 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.363 local terms energy: -138.206020 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.059 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -553.373428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065874 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.001 local terms energy: -149.659683 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -559.727239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125396 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.031 local terms energy: -139.070628 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -592.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247199 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.242 local terms energy: -153.863884 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -611.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795350 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.001 local terms energy: -162.800346 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -598.315020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553889 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.002 local terms energy: -167.557577 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -581.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091124 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.736089 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.964 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.513266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851227 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -156.633767 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -583.228414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631624 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.002 local terms energy: -157.909219 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -569.219247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.219247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898038 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.015 local terms energy: -146.209880 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.164 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -564.604901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850618 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -140.159422 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -49.698 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -553.208790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318016 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.010 local terms energy: -135.530878 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -551.464032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.464032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985181 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.075 local terms energy: -150.140874 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.521 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -604.077319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279144 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.003 local terms energy: -163.990419 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611555 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.002 local terms energy: -165.423801 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -601.785250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179681 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.046 local terms energy: -162.530576 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787772 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.021 local terms energy: -163.140344 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -583.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476333 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.002 local terms energy: -148.826506 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -575.618658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825822 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -147.232766 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -569.998154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047155 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.001 local terms energy: -150.218204 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.090 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -569.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997473 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.000 local terms energy: -152.641401 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -545.571456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044844 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.005 local terms energy: -141.346050 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.240 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: 223 Temperature: 1.350000 Total energy: -531.146442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740243 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.435 local terms energy: -136.932006 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.259131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656393 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.725473 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.544248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738903 (E_RNA) where: Base-Base interactions energy: -450.350 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.001 local terms energy: -153.387543 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -595.011182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224606 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.122 local terms energy: -165.630619 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.151333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557521 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.042 local terms energy: -162.070710 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -588.974077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.974077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193561 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.041 local terms energy: -151.906354 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893515 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.002 local terms energy: -156.271030 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -579.067315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830154 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.242 local terms energy: -153.455648 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -557.438292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850069 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.011 local terms energy: -150.434278 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -552.663771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011237 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.002 local terms energy: -147.525208 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -551.157531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.014281 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.001 local terms energy: -144.108836 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -618.107647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.160764 (E_RNA) where: Base-Base interactions energy: -455.923 where: short stacking energy: -176.765 Base-Backbone interact. energy: -0.000 local terms energy: -162.469730 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.435 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.899843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020973 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.137866 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.572 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.182255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460321 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.135917 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -593.618900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837231 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.000 local terms energy: -151.052185 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.122 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864263 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.002 local terms energy: -156.710593 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -575.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457285 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.290 local terms energy: -142.092903 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -566.130294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395901 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.008 local terms energy: -145.457243 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.529 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -567.133451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679107 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -159.664 Base-Backbone interact. energy: 0.922 local terms energy: -151.908090 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -560.283138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.283138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012104 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.001 local terms energy: -150.140494 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -550.711342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253324 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.001 local terms energy: -139.887035 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.690948 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.291 local terms energy: -166.398144 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -598.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745860 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.788816 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -599.800747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942502 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.043 local terms energy: -162.682532 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.320 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: 226 Temperature: 1.050000 Total energy: -590.983570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532805 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.007 local terms energy: -160.990320 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.563 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -579.819751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.819751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579933 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.005 local terms energy: -150.568075 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.645 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.992942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087914 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.157 local terms energy: -150.423488 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -577.882580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182044 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.054 local terms energy: -165.337361 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -553.836326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177831 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.082 local terms energy: -142.058241 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.194 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: 226 Temperature: 1.300000 Total energy: -548.538869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952587 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.014 local terms energy: -132.140042 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -526.104437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.104437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861585 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.003 local terms energy: -132.635646 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.747378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964627 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.643378 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.217 (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: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.086416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247378 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.126 local terms energy: -169.037713 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581796 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.003 local terms energy: -158.814412 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.174577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492036 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.463158 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -590.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564200 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.008 local terms energy: -156.408091 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -583.633800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422650 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.079 local terms energy: -160.130183 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.789 (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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -569.889954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343977 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.008 local terms energy: -153.319128 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.814014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038846 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.004 local terms energy: -151.826500 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.766 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: 227 Temperature: 1.300000 Total energy: -558.043541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450287 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -140.429887 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -541.941224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283547 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.008 local terms energy: -128.915534 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -615.801144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.075330 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.161 local terms energy: -172.396142 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -608.367933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533943 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.008 local terms energy: -170.544525 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.806 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -590.126329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888610 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.112 local terms energy: -160.078675 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.838 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -584.985394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163681 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.004 local terms energy: -156.176675 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.178 (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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -583.172996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657482 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.006 local terms energy: -151.871357 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.243 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -588.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666816 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.007 local terms energy: -156.698098 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.132 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -569.154597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642316 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -148.307873 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -573.166009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625498 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.015 local terms energy: -155.708254 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -555.449581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751060 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.003 local terms energy: -135.047457 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -551.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044276 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -159.844 Base-Backbone interact. energy: 4.796 local terms energy: -143.664556 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.967 (S_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: 229 Temperature: 0.900000 Total energy: -616.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.975261 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.000 local terms energy: -169.172370 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.224681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540046 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.007 local terms energy: -165.383699 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -587.190080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537993 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.012 local terms energy: -150.360798 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.842715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980465 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.631 local terms energy: -152.561719 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.273 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -587.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181905 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.238 local terms energy: -158.232904 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.889 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -587.053435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676942 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.041 local terms energy: -159.741519 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -577.195317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611956 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.004 local terms energy: -151.095034 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -573.924792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279204 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.242 local terms energy: -161.415071 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -550.953460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470868 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.160 local terms energy: -143.136981 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -547.171970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565626 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -154.016 Base-Backbone interact. energy: 3.422 local terms energy: -142.429106 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.532801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648531 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.293 local terms energy: -160.715055 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.764 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.124504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230197 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.003 local terms energy: -156.630716 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.313 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: 230 Temperature: 1.000000 Total energy: -604.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575602 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.003653 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -585.627308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929459 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.003 local terms energy: -152.308062 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -579.252069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563542 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.993450 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -579.431215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933245 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.000 local terms energy: -156.096445 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -50.173 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -581.285621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992082 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.012326 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -568.187792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371778 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.045 local terms energy: -153.203270 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.821 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -547.694003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693557 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.019 local terms energy: -145.420433 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -546.167620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423950 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.037 local terms energy: -140.009101 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -48.501 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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -614.125257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.125257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300552 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.002 local terms energy: -167.133069 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.158 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: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -604.034162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158426 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.024 local terms energy: -160.519729 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.508 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: 231 Temperature: 1.000000 Total energy: -602.721468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838723 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.122 local terms energy: -158.948146 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -593.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754277 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.005 local terms energy: -165.425756 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.152 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.753184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179546 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.056 local terms energy: -159.918978 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.566 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -578.420225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623512 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.002 local terms energy: -150.828031 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.943 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -570.903650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288212 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.002 local terms energy: -146.782643 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.693381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125205 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.144 local terms energy: -141.338497 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -559.430629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747191 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.002 local terms energy: -138.378824 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.104 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -523.726413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129271 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.013 local terms energy: -124.595429 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -44.150 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982990 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -169.940303 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.943655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299618 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.000 local terms energy: -161.499695 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -600.003817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181199 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -170.546 Base-Backbone interact. energy: 2.575 local terms energy: -166.182228 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.555 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -596.947304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997906 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.584753 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.349008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491135 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.518733 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.142 (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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -579.215581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404830 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.001 local terms energy: -157.746009 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -574.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912918 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.669526 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -555.731671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940079 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -157.482 Base-Backbone interact. energy: 0.101 local terms energy: -146.686611 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.482 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -560.719155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822060 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.043 local terms energy: -134.616242 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -7.352 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -556.331005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705716 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.042 local terms energy: -147.143503 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.343 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: 233 Temperature: 0.900000 Total energy: -607.549592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.549592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768512 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.042 local terms energy: -159.888141 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -605.117170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281297 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.001 local terms energy: -168.647029 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -604.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436137 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -164.196618 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.556 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765044 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.009 local terms energy: -157.545213 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -567.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167286 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.274535 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.074 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -587.987774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067002 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.001 local terms energy: -151.360959 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -562.165856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865260 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.003 local terms energy: -152.674932 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.814 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -561.990139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.990139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357717 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.004 local terms energy: -145.869099 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -563.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617833 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.012 local terms energy: -139.199958 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -548.893791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433844 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.007 local terms energy: -135.592450 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667121 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.001 local terms energy: -170.435241 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.179756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376606 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.013 local terms energy: -164.591638 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.384 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.996731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143764 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -167.535460 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.268183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781103 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.000 local terms energy: -158.219680 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -587.655110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500105 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.044 local terms energy: -160.773257 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.768 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -574.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188519 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.314637 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.203 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -578.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801910 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -148.410034 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.702 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.010395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422570 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.002 local terms energy: -136.321730 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -554.753473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124129 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.450 local terms energy: -137.199681 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.552 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -539.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783228 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.018 local terms energy: -143.414034 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -613.178784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.178784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.421368 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.238 local terms energy: -167.510550 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.728661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.728661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988525 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.002 local terms energy: -164.421029 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -606.989798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.989798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626593 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -172.177085 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -581.607337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732393 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.156 local terms energy: -148.981527 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -601.082714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.082714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371502 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.000 local terms energy: -164.374173 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.315 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -582.051044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283476 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.000 local terms energy: -154.595868 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.428 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -560.033588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267494 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.004 local terms energy: -156.093594 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.234 (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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -560.405598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745081 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.005 local terms energy: -136.561182 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -553.363564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776083 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.005 local terms energy: -144.074724 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -554.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562491 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.017 local terms energy: -145.136395 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.573 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.845835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.845835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105006 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.001 local terms energy: -168.838596 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511296 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.005 local terms energy: -152.544799 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.540 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -593.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423354 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.001 local terms energy: -162.871187 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.366 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -598.668353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131300 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.853151 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -579.459556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670521 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.001 local terms energy: -156.291675 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.793 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: 236 Temperature: 1.150000 Total energy: -569.028338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568400 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.002 local terms energy: -156.091904 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -573.254853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491934 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.062 local terms energy: -146.198942 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -49.199 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: 236 Temperature: 1.250000 Total energy: -564.022222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319596 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.000 local terms energy: -154.553204 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -555.654852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851771 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.055 local terms energy: -143.341988 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -553.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614290 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.305 local terms energy: -140.646150 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -616.549651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.684318 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.001 local terms energy: -169.737547 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.260461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525818 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.015 local terms energy: -163.514143 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -589.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953394 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.002 local terms energy: -154.318543 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -596.081736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.081736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463975 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.002 local terms energy: -156.218220 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.445 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -572.422401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384930 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.042 local terms energy: -152.565499 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -571.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583675 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -165.076 Base-Backbone interact. energy: 0.019 local terms energy: -151.086104 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.948 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -576.298926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473553 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.000 local terms energy: -157.416926 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -565.233422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796030 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.030 local terms energy: -142.674627 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -49.444 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -554.844051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087466 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.002 local terms energy: -139.971686 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -549.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046420 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.025 local terms energy: -139.005416 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.461079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.461079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881209 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -168.769 Base-Backbone interact. energy: 0.720 local terms energy: -167.395888 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499626 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.002 local terms energy: -158.712622 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.865 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.451667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928507 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.000 local terms energy: -161.429757 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -51.207 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.419576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542944 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.005 local terms energy: -167.337036 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.654 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -564.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640601 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.051 local terms energy: -144.963936 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.385 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.316737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670820 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.005 local terms energy: -142.376894 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.031 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -572.408728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937390 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.004 local terms energy: -152.175125 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -571.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735534 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.001 local terms energy: -138.899980 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -539.122476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.122476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953020 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.001 local terms energy: -140.526201 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -558.967877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353378 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.003 local terms energy: -148.971210 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -620.006513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.230252 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.000 local terms energy: -168.426094 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789630 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.000 local terms energy: -165.029056 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483492 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.002 local terms energy: -162.651723 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -578.696840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417815 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.033 local terms energy: -152.955138 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -44.732 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -590.815570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941096 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.041 local terms energy: -153.736512 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -582.885025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992742 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.003 local terms energy: -152.487700 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.136 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -582.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373981 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.002 local terms energy: -157.434265 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -560.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390979 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.045 local terms energy: -139.315407 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -557.286964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646102 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.003 local terms energy: -149.566699 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -541.122575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746651 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.006 local terms energy: -141.009233 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -618.502404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.502404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.894319 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.000 local terms energy: -168.707778 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.107281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235350 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.008 local terms energy: -165.703378 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.670499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237316 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.000 local terms energy: -157.129707 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -596.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355382 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.004 local terms energy: -159.886028 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.744438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005695 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.171 local terms energy: -160.110763 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.527531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952635 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.000 local terms energy: -156.003039 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -566.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803076 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.006 local terms energy: -149.555176 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -555.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196688 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.046 local terms energy: -148.293226 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -551.875365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150995 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.036 local terms energy: -144.017045 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -46.204 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -549.170837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.549296 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.476 local terms energy: -147.638768 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -48.158 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.621322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.621322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818818 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.002 local terms energy: -174.862202 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.767 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.158290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376474 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.722069 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.781823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.269711 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.003 local terms energy: -159.862690 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.962 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515497 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -167.194 Base-Backbone interact. energy: 1.188 local terms energy: -153.705548 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -582.968560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487461 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.243 local terms energy: -152.047228 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.345 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -573.580650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016531 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.002 local terms energy: -152.363354 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.406 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.706258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334753 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.002 local terms energy: -151.498710 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.135 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -559.796411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293014 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.001 local terms energy: -151.634508 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -559.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699993 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.004 local terms energy: -150.346685 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -537.531197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.981340 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.033 local terms energy: -134.762571 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548219 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.003 local terms energy: -168.559299 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -52.088 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: 242 Temperature: 0.950000 Total energy: -606.541299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634225 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -170.356 Base-Backbone interact. energy: 1.144 local terms energy: -162.615052 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.677 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.233663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509227 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -170.472 Base-Backbone interact. energy: 0.346 local terms energy: -159.659730 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -592.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141625 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.243 local terms energy: -155.220377 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -581.519135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887292 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -149.858307 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -50.611 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -574.508936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656758 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.006 local terms energy: -151.578626 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.798 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -582.028138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306087 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.001 local terms energy: -148.763290 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -572.815388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515335 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.810510 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -545.828633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285987 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.015 local terms energy: -141.393684 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -555.370481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550207 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.000 local terms energy: -142.917368 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -49.793 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065605 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.042 local terms energy: -163.489023 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.146 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699261 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.000 local terms energy: -169.985084 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.131 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -607.851074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095235 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.001 local terms energy: -168.971887 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529601 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.157 local terms energy: -154.816063 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.633368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061220 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -159.737 Base-Backbone interact. energy: 1.694 local terms energy: -163.004279 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.163 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -585.804976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315561 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.002 local terms energy: -158.926146 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.555 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -570.393641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687590 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -148.996085 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -50.187 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -557.951472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361345 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.014 local terms energy: -150.855021 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -563.890559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157737 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.004 local terms energy: -136.605598 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -562.624219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026659 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.290 local terms energy: -142.755138 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515555 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.041 local terms energy: -164.382589 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.371 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085843 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -166.269492 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -51.121 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: 244 Temperature: 1.000000 Total energy: -600.132826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453653 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.166 local terms energy: -162.715460 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.420 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.656534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.764903 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.646 local terms energy: -163.364150 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.554 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -595.417135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433944 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.006 local terms energy: -159.825358 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.304 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -569.862939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332292 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.008 local terms energy: -149.272146 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -569.630412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204345 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.438 local terms energy: -151.814000 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -576.086967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336198 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.052 local terms energy: -146.900577 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -555.701082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916704 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -132.224960 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -546.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732931 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.001 local terms energy: -135.193982 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -618.146650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.243751 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.053 local terms energy: -173.440481 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.618889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.720636 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.002 local terms energy: -167.793013 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.775738 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.563600 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.520376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638100 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.000 local terms energy: -159.960453 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -590.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029641 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -156.646222 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.995 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: 245 Temperature: 1.150000 Total energy: -575.379092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583825 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.003 local terms energy: -157.825281 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.098 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -576.798963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971479 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.010 local terms energy: -155.707831 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -568.242371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632542 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.003 local terms energy: -145.774949 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -553.425481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544447 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.001 local terms energy: -135.632683 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -557.500087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711231 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -137.428288 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.996278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.996278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179874 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.042 local terms energy: -169.968482 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.812 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269433 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -169.568159 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.150 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: 246 Temperature: 1.000000 Total energy: -605.578883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708910 (E_RNA) where: Base-Base interactions energy: -444.932 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.775786 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.646 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -590.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946407 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.003 local terms energy: -155.494175 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -595.245208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561542 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.241 local terms energy: -152.506888 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -579.391303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110971 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.491 local terms energy: -155.213961 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -574.662489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792193 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.003 local terms energy: -145.864722 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -569.545328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932907 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.067 local terms energy: -150.042522 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -561.714549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.111733 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -130.919689 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -551.634657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130285 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.000 local terms energy: -138.912180 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -624.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.263539 (E_RNA) where: Base-Base interactions energy: -448.656 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.001 local terms energy: -175.606138 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.213259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549254 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.007 local terms energy: -167.475981 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.064 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.324023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497099 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.000 local terms energy: -166.247759 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.895641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018051 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.889903 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -590.929093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183360 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.009 local terms energy: -156.720121 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082366 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.577 local terms energy: -144.869082 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.494 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -567.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604441 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -147.834388 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.163 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -565.083386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359901 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.648 local terms energy: -146.152343 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -549.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976220 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.002 local terms energy: -136.109319 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -548.126493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601394 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.002 local terms energy: -140.274168 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.850 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.444183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633767 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.123 local terms energy: -163.412967 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.131513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184151 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.003 local terms energy: -160.438079 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.268400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449745 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.003 local terms energy: -150.970308 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -599.165391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451525 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.049394 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.658293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081355 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.348169 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -574.725120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936276 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.219 local terms energy: -147.628627 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -51.689 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -576.231633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384419 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.007 local terms energy: -148.474405 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -568.028344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161224 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.003 local terms energy: -148.564260 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -557.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725832 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.001 local terms energy: -139.279712 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -562.914034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111284 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.010 local terms energy: -148.121979 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.000177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219209 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.303 local terms energy: -165.646605 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.073 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -605.745664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835334 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.042 local terms energy: -165.068376 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.996 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -608.354105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462186 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.042 local terms energy: -167.459730 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -597.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766679 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -165.038867 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -588.925193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365546 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.000 local terms energy: -154.026618 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -578.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437190 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -152.320943 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -46.878 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -581.532596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765904 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.005 local terms energy: -155.234530 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -563.126324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709868 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.576 local terms energy: -146.320085 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.236 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -571.537794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815149 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.002 local terms energy: -145.669730 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -551.574517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829963 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.006 local terms energy: -145.357792 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.680871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924980 (E_RNA) where: Base-Base interactions energy: -447.197 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.727158 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.722279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804534 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.003 local terms energy: -165.641069 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.100 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -600.788660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026935 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.002 local terms energy: -156.679177 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.914094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.914094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196893 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.211 local terms energy: -168.572338 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -571.362581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817805 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.003 local terms energy: -154.729899 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.841550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301795 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -142.150008 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.743 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -576.139043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.139043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336396 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -153.313418 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.944 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -556.632370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154072 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.063 local terms energy: -144.023420 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -553.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282089 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.002 local terms energy: -147.508937 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.271 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -554.655949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142877 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.001 local terms energy: -140.853462 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512623 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.125 local terms energy: -174.041311 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.620 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -602.775029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914432 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -160.691311 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -51.033 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -609.474847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931214 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.000 local terms energy: -171.978322 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.117 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.190527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515737 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.002 local terms energy: -153.217746 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500732 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.003 local terms energy: -159.762675 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.545 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: 251 Temperature: 1.150000 Total energy: -578.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799959 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.217 local terms energy: -150.734050 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -559.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538033 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.004 local terms energy: -150.786966 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.889 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -566.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.471806 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.033 local terms energy: -146.744583 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.098 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -559.665907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210363 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.026 local terms energy: -141.543264 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.561 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -551.805629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290408 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.022 local terms energy: -134.699868 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -609.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429321 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -169.322674 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.351192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618206 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -169.732707 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -50.679 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -608.398103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538893 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.000 local terms energy: -167.120829 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -590.407332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552477 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.289 local terms energy: -154.754938 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.533050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678784 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.001 local terms energy: -144.584554 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.361 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.085989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359427 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.001 local terms energy: -155.287214 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.523 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: 252 Temperature: 1.200000 Total energy: -566.345691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745982 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.123 local terms energy: -143.311232 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.258 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -564.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064857 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.001 local terms energy: -138.474248 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -548.796919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.796919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103926 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.025 local terms energy: -140.304746 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -544.171186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364129 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.002 local terms energy: -137.463477 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.626 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.119956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479743 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.000 local terms energy: -166.632090 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.779 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.297064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384025 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.558893 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.816 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.854503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264182 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.636736 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.983 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -584.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311016 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -149.651726 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -577.874061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959417 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.019 local terms energy: -148.527775 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -571.019850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130864 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.002 local terms energy: -149.396016 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -579.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217993 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.000 local terms energy: -159.077202 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -555.332591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640387 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.009 local terms energy: -146.946718 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -535.889507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196231 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -153.729 Base-Backbone interact. energy: 0.524 local terms energy: -132.203930 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -550.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442285 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.577 local terms energy: -148.786741 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328291 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.001 local terms energy: -164.484575 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.973 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -607.156374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366181 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.002 local terms energy: -157.042459 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.978 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279978 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.211813 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.314 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: 254 Temperature: 1.050000 Total energy: -586.318273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441439 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.045 local terms energy: -156.074669 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.094 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925955 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -154.287466 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -585.545297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060061 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.003 local terms energy: -159.166996 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.829 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -567.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990070 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.003 local terms energy: -143.936654 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -569.147201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490760 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.577 local terms energy: -145.623587 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.986 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: 254 Temperature: 1.300000 Total energy: -552.306746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430985 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.003 local terms energy: -129.349775 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -548.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002080 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.005 local terms energy: -145.298725 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.289800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697436 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.000 local terms energy: -167.270501 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.800 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.794043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990405 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.132611 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.731708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039729 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.000 local terms energy: -154.114247 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.681 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705513 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.000 local terms energy: -158.931122 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -586.358495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483046 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.003 local terms energy: -154.768268 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.698 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: 255 Temperature: 1.150000 Total energy: -588.928266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478600 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.005 local terms energy: -151.628541 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -567.249968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379177 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.001 local terms energy: -140.106628 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.377 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491290 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.289 local terms energy: -141.496889 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.290685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.290685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582373 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.051 local terms energy: -148.734180 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -45.894 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: 255 Temperature: 1.350000 Total energy: -536.075818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449202 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.006 local terms energy: -131.530395 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -610.381271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.476075 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.574798 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.409459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951525 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.000 local terms energy: -153.294284 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -602.861318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055558 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.002 local terms energy: -160.139145 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.794334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.926532 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.000 local terms energy: -152.062142 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.955772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215966 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.002 local terms energy: -146.709187 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.801 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886736 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.022 local terms energy: -153.255446 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -578.097039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655415 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.002 local terms energy: -150.718692 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -560.552022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047042 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.292 local terms energy: -149.617179 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.513 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -540.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274205 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.051 local terms energy: -133.285335 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -48.787 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -544.948471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234139 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.002 local terms energy: -145.817400 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.200 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -607.930859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.203110 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.000 local terms energy: -166.499673 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.191760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347881 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.165 local terms energy: -163.715037 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.600205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871125 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -151.223262 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.808596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857302 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.002 local terms energy: -152.745828 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -590.250795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409896 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.330 local terms energy: -155.783699 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -50.413 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.567241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748672 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.239 local terms energy: -150.322740 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -574.608833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957298 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.000 local terms energy: -152.533310 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.181 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: 257 Temperature: 1.250000 Total energy: -558.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267820 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.011 local terms energy: -147.004765 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -549.832172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138922 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -150.241 Base-Backbone interact. energy: 0.312 local terms energy: -146.815762 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -527.832221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.832221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.422196 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.002 local terms energy: -135.372887 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -48.381 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.843947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.064312 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.043 local terms energy: -167.434096 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.687 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: 258 Temperature: 0.950000 Total energy: -601.955189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378723 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.006 local terms energy: -170.182020 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209312 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.157 local terms energy: -160.620445 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -598.826768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147385 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.000 local terms energy: -164.523881 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.259973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311495 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.650643 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -577.402247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708647 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.004 local terms energy: -157.657431 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -559.425743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533355 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.007 local terms energy: -135.441085 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -49.296 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: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -570.948032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.948032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500714 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.026 local terms energy: -152.235792 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.396 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -547.698072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125773 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.015 local terms energy: -147.614856 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -538.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.346938 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.006 local terms energy: -123.360729 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -613.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571965 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.001 local terms energy: -162.426132 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -52.602 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.151797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202878 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.001 local terms energy: -165.564202 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.881634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272888 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.043 local terms energy: -163.975947 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.779 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: 259 Temperature: 1.050000 Total energy: -589.925414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996905 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -153.382094 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.849 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -588.691934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923701 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.005 local terms energy: -160.318379 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.565 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -579.295651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481869 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -155.712189 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -577.818040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068407 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.041 local terms energy: -149.630895 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.941 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -556.056987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389427 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.007 local terms energy: -148.406758 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -562.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948406 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.165 local terms energy: -145.700464 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.077 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -532.033652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283046 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.023 local terms energy: -137.610331 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -616.567234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.567234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.634001 (E_RNA) where: Base-Base interactions energy: -452.785 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.000 local terms energy: -163.848188 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -606.176700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203925 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.122 local terms energy: -159.904086 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.988016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305041 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -159.988180 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.512 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -599.979142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295376 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.003 local terms energy: -159.042279 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -588.142404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655652 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.157 local terms energy: -162.112364 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.134 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -576.430761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668316 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.001 local terms energy: -149.654795 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.792856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890083 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.066348 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.400 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -540.796532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.650148 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.234 local terms energy: -129.030489 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.376 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -557.544636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886494 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.041 local terms energy: -155.414163 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -539.744085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036389 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.149 local terms energy: -143.959203 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.323 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.896725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343116 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.010 local terms energy: -164.306066 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -606.082394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233558 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -164.290023 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088437 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.003 local terms energy: -158.591617 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.000839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125812 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.043 local terms energy: -155.150358 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -587.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455627 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -162.489550 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.100 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: 261 Temperature: 1.150000 Total energy: -582.789290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121691 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.240 local terms energy: -151.680363 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -578.066295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794604 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -148.381417 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.243 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -564.947102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362834 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.075346 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -544.242542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714812 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.021 local terms energy: -134.717390 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -552.501069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827741 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.240 local terms energy: -143.950987 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -607.886356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965999 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.010 local terms energy: -161.206371 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605978 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.001 local terms energy: -155.388439 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.500 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: 262 Temperature: 1.000000 Total energy: -601.276508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392605 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.004 local terms energy: -154.597688 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -598.124895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162817 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.002 local terms energy: -160.302058 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -590.490600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623077 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.005 local terms energy: -158.054094 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -576.882507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081855 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.043 local terms energy: -147.664250 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -563.496733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925984 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -146.972587 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -573.403352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782189 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.123 local terms energy: -150.215478 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.132 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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -536.073762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512122 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.003 local terms energy: -142.623396 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -542.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976720 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.001 local terms energy: -130.152719 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.024 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -613.148093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.148093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.254233 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.363944 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.408 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: 263 Temperature: 0.950000 Total energy: -605.058334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185350 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.004 local terms energy: -158.963737 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.757386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908783 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.289 local terms energy: -163.391527 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.388 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: 263 Temperature: 1.050000 Total energy: -591.169498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212737 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.000 local terms energy: -157.153094 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -586.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708028 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.004 local terms energy: -156.196443 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.723 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -566.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256510 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.003 local terms energy: -138.218764 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -46.048 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -559.433182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830162 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.007 local terms energy: -150.657452 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -570.685550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430797 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.042 local terms energy: -157.428202 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.945 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.548451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.661325 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.001 local terms energy: -138.768285 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -535.939544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692306 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -127.844314 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -46.315 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.295184 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.004 local terms energy: -165.640138 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -609.741192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206026 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.001 local terms energy: -168.046681 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -52.611 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -596.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029967 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.581966 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.496829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653940 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.003 local terms energy: -152.556065 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.745607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869989 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.000 local terms energy: -145.006236 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -568.575684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924152 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.005 local terms energy: -148.975789 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -567.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587394 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.023 local terms energy: -148.024048 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.021 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -548.738127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.738127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066696 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.295 local terms energy: -135.221220 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -566.174418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.464923 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.003 local terms energy: -142.196478 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -538.549041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747188 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.001 local terms energy: -137.839612 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -607.064776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390524 (E_RNA) where: Base-Base interactions energy: -442.698 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.001 local terms energy: -164.692262 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -604.732883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077431 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.002 local terms energy: -164.100098 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -605.614234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891589 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -166.855527 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -596.186158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268247 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.001 local terms energy: -152.181288 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644334 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.333427 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.278 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -560.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.097659 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.001 local terms energy: -144.323113 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -585.245662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550254 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.122516 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -559.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570149 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -139.152047 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.050 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -540.950786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367503 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.001 local terms energy: -138.212028 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -526.595704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.198295 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.005 local terms energy: -128.218995 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -43.446 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749332 (E_RNA) where: Base-Base interactions energy: -449.560 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.001 local terms energy: -154.188350 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.027 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: 266 Temperature: 0.950000 Total energy: -611.308991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552927 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -166.766478 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.445125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546891 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.000 local terms energy: -158.713578 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -593.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991763 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.002 local terms energy: -161.457735 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.910 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.168244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454445 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.003 local terms energy: -146.472831 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.192122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278192 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.007 local terms energy: -144.234854 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.220441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032068 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.080 local terms energy: -147.412678 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.482 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -556.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571983 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -143.855002 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -537.138775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782481 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.123 local terms energy: -134.883008 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.164 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -537.749909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.169287 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.002 local terms energy: -136.156465 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -610.254283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436165 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.000 local terms energy: -167.535987 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -52.451 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -597.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589730 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.001 local terms energy: -160.518099 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827748 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.287 local terms energy: -163.924004 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -598.999209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224936 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.002 local terms energy: -159.214506 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.330334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512373 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.038 local terms energy: -154.026262 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -582.167072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220081 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.000 local terms energy: -154.964082 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -574.655043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913737 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -154.081223 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -554.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201654 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.000 local terms energy: -147.538016 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -540.393894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552456 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.002 local terms energy: -137.190228 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -44.942 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -537.275735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646101 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.789 local terms energy: -132.316273 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.517389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.517389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185945 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.010 local terms energy: -169.929298 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.236 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.863886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067509 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.123 local terms energy: -159.854755 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -607.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373102 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.002 local terms energy: -161.847044 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -588.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181340 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.285328 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.865430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942209 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.251 local terms energy: -162.514257 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.661792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993825 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.010 local terms energy: -148.697481 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -559.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170590 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.046 local terms energy: -146.608956 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -574.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098569 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.000 local terms energy: -151.301267 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -542.417399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763761 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -153.626 Base-Backbone interact. energy: 0.098 local terms energy: -139.206877 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -536.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962102 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.240 local terms energy: -131.396177 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -46.480 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -600.221697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430706 (E_RNA) where: Base-Base interactions energy: -444.155 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.047 local terms energy: -156.228866 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.712 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -618.448245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.448245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.641242 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -168.822 Base-Backbone interact. energy: 0.477 local terms energy: -185.511655 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954148 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.123 local terms energy: -162.821971 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -604.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660866 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.002 local terms energy: -166.736610 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.975 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -592.027505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443185 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.783466 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.872 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -579.743711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465069 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.290 local terms energy: -161.291334 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -571.687059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171966 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.006 local terms energy: -147.637306 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.254 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -550.119293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573887 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.010 local terms energy: -142.759743 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -567.891959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155470 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.005 local terms energy: -137.813013 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -532.883509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.883509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375808 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.005 local terms energy: -120.130742 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.308362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.308362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525189 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.002 local terms energy: -167.768546 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -599.736964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059343 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.041 local terms energy: -163.053438 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -599.316359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575126 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.534213 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.155041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183405 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.005 local terms energy: -148.717433 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.172400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250841 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -148.592022 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -583.709250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077531 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.007 local terms energy: -159.366429 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.888498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002606 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.167 local terms energy: -157.008957 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -567.833886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162915 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.005 local terms energy: -151.474799 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -542.691102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.043782 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.002 local terms energy: -132.332266 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -548.664974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310645 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.215 local terms energy: -138.134607 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.633 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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.697203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.697203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.907279 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.290 local terms energy: -171.557689 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.913736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039044 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.000 local terms energy: -160.612891 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081320 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.884120 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.175 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.370367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931197 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.001 local terms energy: -149.692001 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.585918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849226 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.088 local terms energy: -158.494491 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -566.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678166 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -167.717 Base-Backbone interact. energy: 0.107 local terms energy: -145.296836 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.599 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: 271 Temperature: 1.200000 Total energy: -576.590617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999152 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -149.103841 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -558.491300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080173 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.001 local terms energy: -137.533748 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.590 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -558.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536943 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.000 local terms energy: -148.925137 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -548.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124724 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -123.017081 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -48.533 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.056483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272622 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.008 local terms energy: -152.326113 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -607.520320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784185 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.001 local terms energy: -165.387717 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -599.353303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618279 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.022 local terms energy: -154.811610 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -590.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686466 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.001 local terms energy: -154.216282 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.712 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: 272 Temperature: 1.100000 Total energy: -565.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517828 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -134.449927 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -578.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592910 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.002 local terms energy: -151.342988 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.674 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -580.981823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368601 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.084 local terms energy: -153.415039 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.463 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: 272 Temperature: 1.250000 Total energy: -569.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402123 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.005 local terms energy: -137.829975 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -553.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723790 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -143.659553 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.680 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -540.273982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594986 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.002 local terms energy: -131.054107 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -600.846354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969534 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.001 local terms energy: -163.120543 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.978 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: 273 Temperature: 0.950000 Total energy: -607.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108625 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.001 local terms energy: -171.164702 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -53.381 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.721524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095645 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.189085 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -589.027346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259247 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.006 local terms energy: -153.024692 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -582.938077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095246 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.002 local terms energy: -150.855773 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -581.469665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710520 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.003 local terms energy: -158.084132 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -564.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120125 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.003 local terms energy: -152.002380 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -568.444813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985721 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.577 local terms energy: -145.897279 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -50.224 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -551.296680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.296680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.488065 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.000 local terms energy: -141.032224 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -554.978303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166497 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.002 local terms energy: -138.088153 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993316 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.003 local terms energy: -166.574342 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.250756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391761 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.001 local terms energy: -156.676617 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -51.340 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -605.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817522 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.004 local terms energy: -159.321956 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.446 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.476039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653188 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.004 local terms energy: -164.221622 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -585.967823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973933 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.002 local terms energy: -147.096290 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.542 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -565.444248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.444248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654492 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.049 local terms energy: -140.069660 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -571.274855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338820 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.003 local terms energy: -154.083286 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.748 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -568.893890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390822 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.001 local terms energy: -149.611526 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -535.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744141 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.004 local terms energy: -125.340231 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -46.553 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -562.486352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086224 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.706 local terms energy: -145.545896 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.392 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -610.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851303 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -179.887 Base-Backbone interact. energy: -0.003 local terms energy: -159.990174 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.336053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480519 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.127 local terms energy: -157.096882 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.163565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.551967 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.159655 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -597.901073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042953 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.001 local terms energy: -154.145797 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.378 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -594.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242720 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.001 local terms energy: -151.333574 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.651729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075293 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -147.413855 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123065 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.005 local terms energy: -147.012672 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -47.111 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -565.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049626 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.001 local terms energy: -141.183946 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -538.506180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806885 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.007 local terms energy: -129.683942 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -548.871659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187036 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.011 local terms energy: -151.151878 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.029521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653518 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.259 local terms energy: -169.435624 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -607.974612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984177 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.042 local terms energy: -165.542170 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.212 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: 276 Temperature: 1.000000 Total energy: -593.363692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529428 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.003 local terms energy: -157.408768 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.646 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -604.143406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273367 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.000 local terms energy: -170.026269 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.202 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: 276 Temperature: 1.100000 Total energy: -575.213937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281515 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.000 local terms energy: -153.544816 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797284 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.000 local terms energy: -150.583306 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -553.002654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393423 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.031 local terms energy: -134.544125 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -47.644 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -563.712344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111925 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.015 local terms energy: -146.386642 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -556.222144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949326 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.003 local terms energy: -146.706009 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -533.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896904 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.221 local terms energy: -132.193195 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -48.288 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.700260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.700260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.975111 (E_RNA) where: Base-Base interactions energy: -447.346 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.005 local terms energy: -164.624415 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208626 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.001 local terms energy: -160.791760 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -604.801175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970073 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.005 local terms energy: -162.274566 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.588 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.600233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264061 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.089 local terms energy: -162.121684 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.072401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393390 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.414 local terms energy: -152.286920 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.576 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.569192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683888 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.002 local terms energy: -146.468010 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -569.711749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346031 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.279 local terms energy: -142.915474 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -555.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339029 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.004 local terms energy: -156.562476 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -568.774402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908136 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.001 local terms energy: -146.816267 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -48.786 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -535.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451955 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.030 local terms energy: -138.279578 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -603.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172298 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.005 local terms energy: -168.507937 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -603.991934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316084 (E_RNA) where: Base-Base interactions energy: -450.892 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.043 local terms energy: -153.381232 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -594.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977604 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.006 local terms energy: -161.117911 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.792 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: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.954992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330167 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.045 local terms energy: -161.669193 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -584.694060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807438 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -154.939816 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.982 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -576.303426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697393 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.007 local terms energy: -154.526505 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.066 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: 278 Temperature: 1.200000 Total energy: -564.327441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.922972 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -151.123611 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.242509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831501 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.173 local terms energy: -143.461775 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -556.087722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418687 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.003 local terms energy: -135.085611 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.977 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -542.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201730 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -147.336 Base-Backbone interact. energy: 0.483 local terms energy: -136.515717 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.059601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256172 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.001 local terms energy: -162.370041 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -609.483039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.483039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819954 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -169.033512 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964596 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.001 local terms energy: -155.435289 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.247866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514308 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.574 local terms energy: -158.086771 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.061 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: 279 Temperature: 1.100000 Total energy: -584.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977873 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.000 local terms energy: -157.730289 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -576.321163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825924 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -164.813 Base-Backbone interact. energy: 0.004 local terms energy: -155.419811 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -576.825022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263112 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.008 local terms energy: -154.861774 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -566.106439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542444 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.002 local terms energy: -146.735746 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -553.239217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673171 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.012 local terms energy: -157.851979 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -541.292635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174337 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.026 local terms energy: -144.690121 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.759843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810779 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.003 local terms energy: -162.387290 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.863 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -595.607312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681916 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.002 local terms energy: -154.125876 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.938 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -600.608045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712277 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.547009 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585225 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.660 local terms energy: -158.048876 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.090 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -590.432235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603877 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.000 local terms energy: -159.895350 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -586.939446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489049 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.000 local terms energy: -165.776784 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -589.644075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669039 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.004 local terms energy: -151.944061 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -556.227894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598086 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.031 local terms energy: -141.459018 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -550.753720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923115 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.001 local terms energy: -129.471984 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -548.383252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.910103 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.001 local terms energy: -148.494141 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.873903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031929 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.043 local terms energy: -161.993579 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.665493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305293 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.962042 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.172 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -597.321979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669654 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -173.660 Base-Backbone interact. energy: 0.707 local terms energy: -159.369475 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -597.694174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876347 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -164.447606 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -584.414528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640959 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.005 local terms energy: -161.950230 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -582.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212290 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.411 local terms energy: -146.557920 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.157 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953267 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -147.222832 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.385 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: 281 Temperature: 1.250000 Total energy: -555.815855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146927 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.044 local terms energy: -138.382900 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -556.818394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958871 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.004 local terms energy: -139.851981 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -553.826235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906084 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.239 local terms energy: -130.517909 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -619.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.269710 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.281 local terms energy: -172.975264 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -612.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.762513 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.000 local terms energy: -165.921903 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -52.639 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.725634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908593 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -158.744029 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.778602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272546 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.616323 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.089667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566348 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.003 local terms energy: -143.679029 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -588.734032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.734032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937211 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.009 local terms energy: -144.646601 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.686 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -568.438139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656418 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -156.927 Base-Backbone interact. energy: 1.251 local terms energy: -150.335864 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -47.257 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -569.967219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437684 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -148.235976 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.805 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -567.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512347 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -159.745 Base-Backbone interact. energy: 0.072 local terms energy: -154.756421 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -540.867217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440689 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.001 local terms energy: -144.164505 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -617.852258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.852258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.878166 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -169.633832 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -611.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709957 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.001 local terms energy: -170.780526 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239131 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.469 local terms energy: -157.758267 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.347 (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: 283 Temperature: 1.050000 Total energy: -596.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596370 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.161 local terms energy: -165.179009 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -591.403444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565742 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.003 local terms energy: -153.813259 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -570.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289130 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.000 local terms energy: -151.661473 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.674333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135401 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.416 local terms energy: -164.217514 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -564.465459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926601 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.044 local terms energy: -141.434538 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -51.597 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -566.233383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475468 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -159.243 Base-Backbone interact. energy: 0.833 local terms energy: -145.577817 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.583 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -545.177509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.458137 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.002 local terms energy: -135.055212 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -609.907954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230604 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.001 local terms energy: -169.801931 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319162 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.004 local terms energy: -166.015521 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -601.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690036 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -167.191674 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -52.549 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: 284 Temperature: 1.050000 Total energy: -596.545520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685580 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.297 local terms energy: -160.385496 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.117249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410060 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.642 local terms energy: -162.080814 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -584.096874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190437 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.001 local terms energy: -161.809593 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -575.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896580 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -168.553 Base-Backbone interact. energy: 1.603 local terms energy: -141.690245 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -558.175552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617215 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.038 local terms energy: -143.104089 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -560.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200667 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.002 local terms energy: -145.074371 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -49.345 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -552.260613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600586 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.003 local terms energy: -139.871360 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.477 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -609.282355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415790 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.003 local terms energy: -162.340662 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.850 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.415799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891210 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.002 local terms energy: -162.164252 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.439 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.480922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745531 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.733097 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -583.028401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273519 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.009 local terms energy: -152.211733 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -579.614949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918186 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.046 local terms energy: -145.715200 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -47.080 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -582.967453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204498 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.010 local terms energy: -159.485839 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.714 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -576.195569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343110 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.074 local terms energy: -141.913325 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -561.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907775 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.240 local terms energy: -146.809978 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.611 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -545.419400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814473 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.047 local terms energy: -143.399178 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -546.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805907 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.042 local terms energy: -154.217436 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.772426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853705 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.003 local terms energy: -167.284783 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802536 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.041 local terms energy: -155.795059 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -603.378978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.378978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651116 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.241 local terms energy: -165.682296 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -590.711881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866337 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.031 local terms energy: -157.154406 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.364748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275669 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -150.877776 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -579.701770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.701770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852503 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.044 local terms energy: -148.433402 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.902637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406485 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.003 local terms energy: -160.264757 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -569.466960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707729 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.010 local terms energy: -149.947081 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.541 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.394728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602561 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.002 local terms energy: -141.604794 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -538.729327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006043 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.001 local terms energy: -136.376304 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.447514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.447514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678276 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.003 local terms energy: -170.542678 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.231 (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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.377968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652930 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.003 local terms energy: -162.270645 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -591.718248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916129 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -173.746481 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -587.261527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535221 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.199 local terms energy: -151.192109 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.833 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: 287 Temperature: 1.100000 Total energy: -576.257485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653653 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.000 local terms energy: -147.650062 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -583.814717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176546 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.042 local terms energy: -144.525436 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.851 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.705247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437042 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.008 local terms energy: -158.481529 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -557.230703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324781 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -134.278755 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -563.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310009 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.005 local terms energy: -147.644201 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -552.505364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674123 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.002 local terms energy: -151.745563 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.840459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.007820 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.042 local terms energy: -169.009997 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -607.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.258828 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.002 local terms energy: -166.752289 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.424012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659887 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.642642 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -581.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847979 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.004 local terms energy: -153.833477 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982537 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -144.736779 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -570.017017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160882 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -152.861927 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.427 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -567.847035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033565 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.002 local terms energy: -151.313967 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.187 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -572.937973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547209 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.006 local terms energy: -155.155759 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -544.105119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716042 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.004 local terms energy: -141.627316 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -564.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819023 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.004 local terms energy: -154.996155 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.621070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693427 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.000 local terms energy: -163.578739 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.014950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243145 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -170.341141 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -51.406 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.350884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768340 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.002 local terms energy: -157.011802 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.526 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.944379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491575 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.578 local terms energy: -158.512937 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -577.455863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.455863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555198 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.124 local terms energy: -149.783939 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -576.940699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210288 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.006 local terms energy: -157.924814 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -566.697456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191427 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.001 local terms energy: -154.240709 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -571.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459238 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.003 local terms energy: -149.644638 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.206 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -552.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.838243 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.003 local terms energy: -143.321132 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -559.569281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808878 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.041 local terms energy: -155.113747 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -617.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165561 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.003 local terms energy: -169.273555 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.784271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154829 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.000 local terms energy: -158.259180 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -602.622373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865562 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.044 local terms energy: -166.745316 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.915954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305453 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.004 local terms energy: -147.193408 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -577.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183829 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.002 local terms energy: -156.407056 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -564.201528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506560 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.002 local terms energy: -141.845611 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004953 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.307 local terms energy: -151.834439 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -569.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818172 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.280 local terms energy: -144.097566 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -557.268323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383426 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.016 local terms energy: -143.675103 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -535.533884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.985862 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.005 local terms energy: -122.701080 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.469068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712034 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -168.776141 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.910851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120819 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.160 local terms energy: -166.396897 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -593.610180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136094 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.001 local terms energy: -162.870549 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.747811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823532 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.008 local terms energy: -156.288318 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.620443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777670 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.124 local terms energy: -150.185996 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -586.225951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475129 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.959018 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -51.870 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -569.632783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364930 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.157 local terms energy: -154.536138 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -555.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866944 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.578 local terms energy: -137.904412 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -558.177456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465867 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.005 local terms energy: -141.822454 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -530.960077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.960077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.284762 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.004 local terms energy: -132.135785 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -600.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429668 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.005 local terms energy: -162.192531 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.758548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041953 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.059370 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -603.150623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250329 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.414 local terms energy: -166.395546 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -51.841 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: 292 Temperature: 1.050000 Total energy: -590.985899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083679 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.050 local terms energy: -157.421182 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.815 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.463729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749532 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.313 local terms energy: -164.455637 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.433804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759852 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.000 local terms energy: -143.454972 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -571.668820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944876 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.576 local terms energy: -149.047248 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -569.178236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463248 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.011 local terms energy: -148.778615 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -548.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557593 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.160 local terms energy: -140.135696 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -526.879736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.879736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289248 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.005 local terms energy: -123.231047 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.901562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088043 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.046 local terms energy: -159.969736 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.450 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.683960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.683960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877303 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.025 local terms energy: -170.978692 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.843 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.607249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820911 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.045 local terms energy: -160.485571 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -598.424908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952335 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -167.163777 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.359116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571431 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.004 local terms energy: -160.449576 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.081 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -579.678041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042962 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.157 local terms energy: -164.385066 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -568.100413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513368 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.125 local terms energy: -150.145040 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.167 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.472120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575611 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.005 local terms energy: -150.482208 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.915 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: 293 Temperature: 1.300000 Total energy: -554.565914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968733 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.001 local terms energy: -149.249559 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -46.832 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: 293 Temperature: 1.350000 Total energy: -530.374727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069167 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.001 local terms energy: -124.566871 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -44.145 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.843511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041172 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.012 local terms energy: -169.665347 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.294 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: 294 Temperature: 0.950000 Total energy: -604.997888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042381 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.002 local terms energy: -158.119566 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.557 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -606.353938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420052 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.000 local terms energy: -165.999413 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -51.783 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: 294 Temperature: 1.050000 Total energy: -585.813450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.813450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128182 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.008 local terms energy: -152.961419 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -568.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197866 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -144.726856 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.254372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581977 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.024 local terms energy: -156.558904 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -566.032889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584823 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.295 local terms energy: -141.667394 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.183 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -566.426347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655053 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.059 local terms energy: -136.729864 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -536.492931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414806 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.003 local terms energy: -137.466940 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -540.538548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841081 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.001 local terms energy: -138.840352 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786674 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.001 local terms energy: -170.027073 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487305 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.000 local terms energy: -162.828631 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.585235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910002 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.205 local terms energy: -157.466194 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -588.083627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574328 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.000 local terms energy: -159.538610 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -588.115317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316361 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.000 local terms energy: -161.278348 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -573.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559693 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.003 local terms energy: -144.640776 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.544 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -582.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423816 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.049 local terms energy: -158.268898 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -540.357185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450733 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.002 local terms energy: -131.867168 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.364327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909559 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.004 local terms energy: -141.243386 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -530.054704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416631 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.043 local terms energy: -133.580189 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.078294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.202152 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.043 local terms energy: -158.722563 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271793 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.043 local terms energy: -171.107226 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -604.177937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433339 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.009 local terms energy: -169.435731 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.891 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.753614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793839 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.001 local terms energy: -150.715632 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.975 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.508939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668984 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.000 local terms energy: -156.160239 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.143 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -568.208489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.645368 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.003 local terms energy: -146.705642 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719368 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -155.847 Base-Backbone interact. energy: 0.211 local terms energy: -145.112487 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -539.742647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147915 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.608 local terms energy: -141.076412 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -45.769 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: 296 Temperature: 1.300000 Total energy: -564.951294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508903 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.277 local terms energy: -149.648672 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -507.551519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.088591 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.278 local terms energy: -120.075559 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.324094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.425687 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.416 local terms energy: -160.497148 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.972926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258307 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.413438 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.986795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448050 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.003 local terms energy: -163.774568 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -586.732901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089430 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.759597 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -576.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937646 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.003 local terms energy: -150.916309 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -562.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163436 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.008 local terms energy: -143.519504 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.160253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444347 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -160.946 Base-Backbone interact. energy: 0.145 local terms energy: -143.818785 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.627 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -577.196513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472988 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.496782 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -544.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277156 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.002 local terms energy: -138.712990 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.390 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -513.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096086 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.012 local terms energy: -122.909215 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -598.955057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656099 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.007 local terms energy: -168.501222 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -605.355492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.551226 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.242 local terms energy: -163.179740 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.274 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.126104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262088 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.001 local terms energy: -164.888581 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.441 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -597.069192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439675 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -170.467 Base-Backbone interact. energy: 0.869 local terms energy: -162.201483 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -581.312249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571786 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -165.959 Base-Backbone interact. energy: 1.056 local terms energy: -158.292049 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.394133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601124 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.031 local terms energy: -143.774899 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -579.830448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024219 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.003 local terms energy: -153.485580 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.644073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131229 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.079 local terms energy: -143.019959 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -548.445697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034143 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.041 local terms energy: -153.582178 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.378 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -505.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612049 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -144.456 Base-Backbone interact. energy: 1.580 local terms energy: -123.270831 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -41.215 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -605.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764134 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.001 local terms energy: -167.570537 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -606.537724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785078 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.403 local terms energy: -164.307163 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.637635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039406 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -156.748271 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.402 (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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.174910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326645 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.002 local terms energy: -150.169878 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.415301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499734 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -153.452789 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -577.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300648 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.003 local terms energy: -153.050272 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -570.082168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204489 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.002 local terms energy: -156.458473 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -542.529214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800723 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.001 local terms energy: -147.103515 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -44.640 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -553.639384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211015 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.755 local terms energy: -145.031134 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.471 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -502.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.697847 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.014 local terms energy: -123.168989 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.954100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.954100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149215 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -177.202 Base-Backbone interact. energy: -0.001 local terms energy: -165.609614 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.056 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: 300 Temperature: 0.950000 Total energy: -605.329534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461600 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.022185 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.245 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -595.405780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531510 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.005 local terms energy: -158.656613 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.564 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: 300 Temperature: 1.050000 Total energy: -578.921347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255390 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -154.991262 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -579.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842564 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.014 local terms energy: -152.807457 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -582.290449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594727 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.239 local terms energy: -154.346341 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -568.028655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155621 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.001 local terms energy: -137.758199 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -9.692 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -553.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313811 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.001 local terms energy: -152.789914 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.001 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -497.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.223361 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.168 local terms energy: -129.368698 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -556.984656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069351 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.002 local terms energy: -132.072158 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.381 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: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.541635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.541635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725027 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.124 local terms energy: -164.647554 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.503410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655140 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.125 local terms energy: -162.104868 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.724 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: 301 Temperature: 1.000000 Total energy: -598.612977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882968 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.005 local terms energy: -158.661111 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -591.158487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190648 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.037 local terms energy: -158.319080 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933277 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.002 local terms energy: -150.873861 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.621 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276633 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.002 local terms energy: -150.944050 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.653 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -567.952315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314788 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.001 local terms energy: -133.494303 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -546.844579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423814 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.001 local terms energy: -142.311593 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -504.556830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625138 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.004 local terms energy: -124.727735 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -557.977024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220969 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.002 local terms energy: -150.397885 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.244 (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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.941902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121014 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.126 local terms energy: -163.676835 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -594.811317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906401 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.009 local terms energy: -150.793720 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.528 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852423 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.001 local terms energy: -151.832865 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.725 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -599.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877298 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.212 local terms energy: -165.882939 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -586.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423493 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.003 local terms energy: -160.296073 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -569.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895325 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.009 local terms energy: -145.746312 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -550.817628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280803 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.001 local terms energy: -140.899409 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -45.975 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.288396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363931 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.052 local terms energy: -133.118014 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.979 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -559.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093285 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.000 local terms energy: -143.359146 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -475.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383981 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -128.681 Base-Backbone interact. energy: 0.441 local terms energy: -123.288756 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 3.705 (S_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: -596.830579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032189 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.762726 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.050690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163752 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.165 local terms energy: -153.915115 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -596.552901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670216 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.001 local terms energy: -158.483645 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -598.318413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590673 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.087 local terms energy: -158.372220 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882564 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.122 local terms energy: -146.919543 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.241 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -563.395931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577786 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.042 local terms energy: -143.062134 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -559.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841703 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -146.587291 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -561.522175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751768 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.227 local terms energy: -148.692059 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -558.669753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.068661 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.000 local terms energy: -137.252551 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -47.186 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.653926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.261805 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.712 local terms energy: -117.559456 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -613.087238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363357 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.005 local terms energy: -167.989327 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.972401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069826 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.001 local terms energy: -157.434753 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980859 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.240 local terms energy: -160.205274 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.348188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491765 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.714422 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -580.085229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160798 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.001 local terms energy: -151.505260 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -46.706 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -564.087576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613756 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.003 local terms energy: -159.699436 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -562.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621707 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.005 local terms energy: -140.915396 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -49.781 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.896563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095196 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.006 local terms energy: -133.134085 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -558.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967963 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.001 local terms energy: -141.503459 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -451.875326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.875326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.271805 (E_RNA) where: Base-Base interactions energy: -340.477 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.118 local terms energy: -113.677729 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -602.618748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717130 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.011 local terms energy: -168.782887 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.412 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.115889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141244 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.008 local terms energy: -166.881958 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.823943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291903 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.004 local terms energy: -157.899328 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -579.865605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052026 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.041 local terms energy: -157.390938 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443250 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -151.279481 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -568.542248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873726 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.089 local terms energy: -147.735474 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.086 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: 305 Temperature: 1.200000 Total energy: -581.303419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635425 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.368 local terms energy: -161.586803 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -52.033 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -562.014847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466903 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.048 local terms energy: -145.830404 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -46.157 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -542.986649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102085 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.011 local terms energy: -142.244855 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -429.280453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.280453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.122464 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -123.018 Base-Backbone interact. energy: 0.445 local terms energy: -137.048629 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 12.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.728597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.728597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787800 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.001 local terms energy: -170.430161 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -606.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.396146 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.002 local terms energy: -160.823033 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -602.836761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996566 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.003 local terms energy: -164.238840 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -590.007256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199817 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.808566 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.931 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.629464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697629 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.010 local terms energy: -155.532525 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -568.894899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186176 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.003 local terms energy: -143.583436 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.344454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837546 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.218 local terms energy: -154.051344 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.376 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -560.004588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404480 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.043 local terms energy: -139.887837 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -534.267529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.473832 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.007 local terms energy: -138.541361 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -451.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.006182 (E_RNA) where: Base-Base interactions energy: -337.040 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.117 local terms energy: -124.848664 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.892207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.892207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961879 (E_RNA) where: Base-Base interactions energy: -446.836 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.513720 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.386266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655883 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.635104 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.720 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.871842 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.001 local terms energy: -171.207588 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.371 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -584.401368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487644 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.042 local terms energy: -161.748366 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.441 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996077 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.373328 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -576.913969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388697 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.045 local terms energy: -153.315094 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.166 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -565.922649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590619 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.723 local terms energy: -148.082152 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -46.546 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -564.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374189 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.494358 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -549.590398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707056 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.047 local terms energy: -136.356521 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -449.907529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.907529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509100 (E_RNA) where: Base-Base interactions energy: -347.851 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.458 local terms energy: -116.200355 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 14.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.339454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636098 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.005 local terms energy: -161.776583 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.652 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.787793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173350 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.008 local terms energy: -157.912995 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.582 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: 308 Temperature: 1.000000 Total energy: -597.185591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491837 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.001 local terms energy: -156.814303 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642876 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.006 local terms energy: -165.187099 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273234 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.006 local terms energy: -152.882641 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.186 (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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -572.877699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077336 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.041 local terms energy: -156.128689 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.776 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.337655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867745 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.414 local terms energy: -144.506569 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -556.934448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225773 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.091 local terms energy: -131.839556 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -555.507010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304100 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.048 local terms energy: -140.223578 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -488.606887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.606887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.871423 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.331 local terms energy: -109.390956 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.206417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299058 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -161.904009 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.307 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.376780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667133 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.001 local terms energy: -157.466877 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -601.845492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388770 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.156 local terms energy: -164.627065 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -594.123887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590479 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -166.090 Base-Backbone interact. energy: 1.379 local terms energy: -160.675316 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.605383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864016 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.002 local terms energy: -152.603311 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877383 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.002 local terms energy: -146.191143 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.147718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434752 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.042 local terms energy: -144.396943 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -570.170529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501309 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -142.820754 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -551.840360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336010 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.017 local terms energy: -135.364525 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -543.716027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.716027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081787 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.024 local terms energy: -139.867426 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.922662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124581 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -160.654684 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.646779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.646779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306630 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.403 local terms energy: -162.063845 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.903 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.279511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466090 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.214 local terms energy: -158.190833 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.215 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.959157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360647 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.122 local terms energy: -154.887609 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -574.951694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286755 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.690810 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -579.817968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224752 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.003 local terms energy: -148.128810 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927631 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.002 local terms energy: -141.140574 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.339 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -571.170275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659143 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.001 local terms energy: -150.908936 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.184243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834299 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.004 local terms energy: -148.998572 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -560.753980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040684 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.000 local terms energy: -147.380050 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.718065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765255 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.005 local terms energy: -164.411692 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.143630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.143630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225217 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.281 local terms energy: -172.339043 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.348 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -600.512093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712003 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.003 local terms energy: -164.034120 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -593.686456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949938 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.003 local terms energy: -160.596271 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -593.894084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179597 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -169.757737 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.929799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045086 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -156.270361 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.793960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324627 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.004 local terms energy: -145.932240 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -565.562691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675647 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.002 local terms energy: -153.562806 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.096 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -564.500468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854796 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.322 local terms energy: -143.887068 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -563.023219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.023219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408283 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.003 local terms energy: -136.735361 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.318209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.604743 (E_RNA) where: Base-Base interactions energy: -457.798 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.000 local terms energy: -155.806250 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -51.744 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -601.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129590 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.003 local terms energy: -156.937098 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -590.534627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687613 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.004 local terms energy: -159.863050 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.711442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136766 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.004 local terms energy: -161.522503 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -589.013598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155605 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.684401 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -586.700081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027794 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.002 local terms energy: -150.079122 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.335 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: 312 Temperature: 1.200000 Total energy: -569.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.605909 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.003 local terms energy: -145.196708 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.881 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -568.400666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963269 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -154.999221 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.710 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -557.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472933 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.125 local terms energy: -147.607735 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.318 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: 312 Temperature: 1.350000 Total energy: -553.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045868 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.001 local terms energy: -138.316148 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.247 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -618.278004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.278004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.355640 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -168.957590 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.276 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.645517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.645517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894913 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.003 local terms energy: -159.079057 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -587.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624477 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -160.421984 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.639 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.368199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846092 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.696 local terms energy: -153.757201 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.487 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -582.043811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496704 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.003 local terms energy: -152.989392 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.238 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -580.407547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699676 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.011 local terms energy: -148.047034 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -568.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469530 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.011 local terms energy: -156.428436 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -559.577944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873255 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.010 local terms energy: -138.846013 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -548.694068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229260 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.017 local terms energy: -129.919027 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -545.579851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.579851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914160 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.005 local terms energy: -145.673832 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.386600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518905 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.001 local terms energy: -169.268751 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.707528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711923 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.044 local terms energy: -156.358755 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -602.115117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689257 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.000 local terms energy: -165.533351 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.009 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.502525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988228 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.939945 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -586.961989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166119 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -159.828585 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.330896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391779 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.001 local terms energy: -151.458181 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841189 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.136 local terms energy: -150.714192 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.208 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -556.602171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041130 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.011 local terms energy: -143.350236 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -548.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.331358 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.165 local terms energy: -141.194221 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.457 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -557.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823753 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.002 local terms energy: -146.417682 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.181 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -611.703896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703896 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.000 local terms energy: -164.518604 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.511235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672335 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.001 local terms energy: -164.656804 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.920 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: 315 Temperature: 1.000000 Total energy: -588.453740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658433 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.003 local terms energy: -157.093841 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -598.989916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274636 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.395 local terms energy: -165.239929 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -590.743651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918917 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.607256 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -569.981495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128157 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.001 local terms energy: -148.603379 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.603 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: 315 Temperature: 1.200000 Total energy: -575.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024151 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.686442 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -540.673918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141429 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.010 local terms energy: -132.017789 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -567.277776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285040 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.002 local terms energy: -146.688606 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -549.394929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996685 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.008 local terms energy: -146.729729 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.928963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072311 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.042 local terms energy: -164.158995 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.303 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: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921567 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.000 local terms energy: -157.187864 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.870 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: 316 Temperature: 1.000000 Total energy: -595.001845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442116 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.690276 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.961 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -583.603126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402352 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.007 local terms energy: -151.695030 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -582.030441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176243 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.004 local terms energy: -155.705478 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.341 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -573.071447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716160 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.002 local terms energy: -149.240695 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.126 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -575.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065862 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -150.115611 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -554.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.520249 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.123 local terms energy: -141.999675 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -559.879369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114179 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.005 local terms energy: -148.482794 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.684 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -558.516072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.516072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838591 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.000 local terms energy: -154.791547 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -605.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945924 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -172.613 Base-Backbone interact. energy: 0.465 local terms energy: -156.578941 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.478344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680800 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.042 local terms energy: -165.437619 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -601.313913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849184 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.578 local terms energy: -158.339837 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.593908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796728 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.122 local terms energy: -158.688642 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.067 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -566.893197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533795 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.001 local terms energy: -149.571332 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.398940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799019 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -156.790172 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.254015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.771578 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.166 local terms energy: -133.245293 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.630 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -558.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191417 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.002 local terms energy: -141.892117 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.357 (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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -557.820630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719162 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -157.817 Base-Backbone interact. energy: 0.059 local terms energy: -149.672413 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.887 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -549.648424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944013 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.002 local terms energy: -124.919207 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.291583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.291583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383128 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.001 local terms energy: -162.907559 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.458690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578534 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.006 local terms energy: -167.462855 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -603.084933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356165 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.999649 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -593.684788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736559 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.010 local terms energy: -161.373508 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.542 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167749 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.002 local terms energy: -145.430599 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -557.789349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482345 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.001 local terms energy: -149.612748 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -558.457958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967578 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.245 local terms energy: -140.736945 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -568.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090837 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.001 local terms energy: -150.360522 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -547.219057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591371 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.053 local terms energy: -142.827994 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -548.280202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762600 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.000 local terms energy: -143.028996 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -46.118 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -617.563100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.887846 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.631185 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.782 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.830259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177539 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.289 local terms energy: -165.692938 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -601.559892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857409 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -168.600 Base-Backbone interact. energy: 0.812 local terms energy: -166.069597 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -586.470388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806598 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -145.835640 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.312014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706120 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.083924 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124552 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.013 local terms energy: -154.236617 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -558.873349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196839 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.005 local terms energy: -137.229550 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -47.771 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -555.530574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756402 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -153.548 Base-Backbone interact. energy: 0.031 local terms energy: -145.170411 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.522 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -561.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567812 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.220 local terms energy: -148.757870 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -534.845610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469738 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.001 local terms energy: -124.434241 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.800557 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.000 local terms energy: -166.917710 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -599.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138189 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.000 local terms energy: -153.547416 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -50.199 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.260916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403621 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.001 local terms energy: -155.231470 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.181 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.192820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.934079 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.008 local terms energy: -157.873320 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.413 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -575.440832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019413 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.012 local terms energy: -147.761529 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.342789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575599 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.004 local terms energy: -148.425412 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -571.310503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.310503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447137 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.003 local terms energy: -143.799977 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.967 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -548.993540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389113 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.002 local terms energy: -138.644766 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -560.140574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425902 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.008 local terms energy: -143.477149 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -47.544 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -545.994168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.994168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.448439 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.001 local terms energy: -149.794002 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -615.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.484065 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.018276 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -610.553501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.553501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975921 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.243 local terms energy: -168.767605 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.007 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590577 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.240 local terms energy: -169.138547 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.568 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -579.862717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097194 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.003 local terms energy: -157.532664 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.928 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: 321 Temperature: 1.100000 Total energy: -578.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590242 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.238 local terms energy: -149.276516 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423012 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.239 local terms energy: -155.531988 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.001325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705062 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.045 local terms energy: -145.789116 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.894 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -564.155901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564790 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.018 local terms energy: -146.286069 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -554.085828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269654 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.015 local terms energy: -137.209500 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -550.359253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.603913 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.004 local terms energy: -138.298685 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -612.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076890 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -179.016 Base-Backbone interact. energy: -0.248 local terms energy: -163.974670 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -51.414 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -609.053796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535694 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.211 local terms energy: -165.627544 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.317977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645077 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.240 local terms energy: -149.369667 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -591.531668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775066 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -165.044 Base-Backbone interact. energy: 0.462 local terms energy: -155.610840 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.619672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859241 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.092087 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.039290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.205822 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.364439 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -565.551798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814261 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.018 local terms energy: -154.620490 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.924 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -558.542202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111797 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.003 local terms energy: -146.629210 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -555.418018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558056 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.008 local terms energy: -151.675795 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -544.039349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557893 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.012 local terms energy: -143.785317 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -621.389024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.389024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.802973 (E_RNA) where: Base-Base interactions energy: -451.062 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.001 local terms energy: -170.740663 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.718830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916396 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.108044 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.822 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: 323 Temperature: 1.000000 Total energy: -599.678660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894424 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.001 local terms energy: -165.956098 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -597.259834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577590 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.002 local terms energy: -153.609053 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.642 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.490175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616435 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.001 local terms energy: -148.991684 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.126 (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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -572.365784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508067 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.001 local terms energy: -150.895935 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.187 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: 323 Temperature: 1.200000 Total energy: -570.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311388 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.001 local terms energy: -148.543577 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -569.048588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491699 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.036 local terms energy: -148.978442 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -554.379987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643947 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.042 local terms energy: -140.648751 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -543.910205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297683 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.001 local terms energy: -128.000153 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.539959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.539959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685756 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -166.448879 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.897 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: 324 Temperature: 0.950000 Total energy: -595.734367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888966 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.003 local terms energy: -155.344248 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.965 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -601.586245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804799 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.001 local terms energy: -169.770728 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.811082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227675 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.239 local terms energy: -156.134346 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -580.199197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305503 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.283 local terms energy: -151.591430 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.113883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583452 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.003 local terms energy: -146.017623 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -571.214389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236787 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.010 local terms energy: -144.722172 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.605 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -565.693226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997634 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.764 local terms energy: -146.404709 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -51.523 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -554.833920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335596 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.046 local terms energy: -159.490304 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -553.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.145329 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.013 local terms energy: -136.780970 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -47.793 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.175994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.175994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398097 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -166.126899 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.088206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176636 (E_RNA) where: Base-Base interactions energy: -443.357 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.818376 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.515656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899693 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.415 local terms energy: -160.952040 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -587.216848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367601 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.000 local terms energy: -149.552499 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.908429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084193 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.007 local terms energy: -150.596447 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.361931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124518 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -151.720282 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -579.778206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034219 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.000 local terms energy: -163.786676 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.357816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800638 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -148.663136 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.820 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: 325 Temperature: 1.300000 Total energy: -558.600095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.600095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907253 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.041 local terms energy: -145.885484 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -551.467158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932901 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.002 local terms energy: -131.369938 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -8.169 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.840509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.983331 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.124 local terms energy: -159.230002 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.523 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.027643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.400571 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -166.291308 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.761581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.761581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983115 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.083 local terms energy: -162.892980 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -585.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558881 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -154.628079 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -592.182967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276224 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.000 local terms energy: -153.260174 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.995 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.557592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964075 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.047 local terms energy: -150.700278 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -566.646158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942261 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.042 local terms energy: -149.821343 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.855 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.390964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366217 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -149.589679 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -566.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357504 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.000 local terms energy: -154.944092 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -544.287379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634050 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.005 local terms energy: -147.605756 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -615.509360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.677733 (E_RNA) where: Base-Base interactions energy: -452.972 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.705306 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -607.398023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.398023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.536723 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.001 local terms energy: -162.854090 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -600.011217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141328 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.598614 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.564 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -604.071898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113333 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.001 local terms energy: -166.001709 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.419381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765830 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.013 local terms energy: -155.017365 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.870 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.354937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877032 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -157.635749 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.534 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -575.560143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691983 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.001 local terms energy: -156.523242 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -554.412688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790555 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.060 local terms energy: -147.989597 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.079 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -552.552997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935568 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.123 local terms energy: -144.714777 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -547.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946865 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.005 local terms energy: -148.964367 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.233 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -611.877592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894812 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.625706 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -610.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327668 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.001 local terms energy: -163.597598 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.441147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032300 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.001 local terms energy: -160.380712 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466944 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -156.644685 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.583 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.732419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030681 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -150.229318 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.730763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889940 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.049 local terms energy: -155.380009 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -567.790264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230807 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.043 local terms energy: -156.481817 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.541 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: 328 Temperature: 1.250000 Total energy: -563.379442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.379442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855794 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -152.847 Base-Backbone interact. energy: 0.631 local terms energy: -150.977979 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -558.289166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895335 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.039 local terms energy: -142.665952 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -48.767 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -553.537122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030007 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.020 local terms energy: -135.581833 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -50.175 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.333424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012840 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.000 local terms energy: -165.024886 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.031 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.432372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507175 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.000 local terms energy: -160.382752 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -590.243138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627153 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.053 local terms energy: -152.830294 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -577.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140998 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.092 local terms energy: -150.315406 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -584.918569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078169 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.044 local terms energy: -159.617281 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135428 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.221 local terms energy: -150.167384 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.613 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.977642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379350 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.006 local terms energy: -147.677940 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -50.698 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: 329 Temperature: 1.250000 Total energy: -565.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860596 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -150.820332 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -566.519286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862278 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.002 local terms energy: -140.038906 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -553.440622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.440622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455500 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.633 local terms energy: -142.877440 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.893 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.732651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938368 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.003 local terms energy: -165.743413 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.610879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957610 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.012 local terms energy: -171.171605 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -596.422318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746845 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.013 local terms energy: -158.836629 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.223 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -594.042219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147371 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.041 local terms energy: -155.660923 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.592 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: 330 Temperature: 1.100000 Total energy: -589.649321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804179 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.002 local terms energy: -160.893080 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -571.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436449 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.030 local terms energy: -144.181003 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.168 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -574.856889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.856889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266737 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.003 local terms energy: -152.752063 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -559.905132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480929 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.320566 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -48.673 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -549.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557489 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.017 local terms energy: -143.226822 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.042853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305690 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.004 local terms energy: -142.517592 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876742 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.002 local terms energy: -164.336210 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -600.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.228030 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.021 local terms energy: -160.843889 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -592.308343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422150 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.050 local terms energy: -160.508275 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.040 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.815467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979636 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.001 local terms energy: -159.061555 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -593.799422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965045 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -160.493512 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -584.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667567 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.269229 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.928 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -570.043466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344375 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.177 local terms energy: -154.259201 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -567.712035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865651 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.007 local terms energy: -141.761847 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -557.077543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386557 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.003 local terms energy: -135.042603 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -537.013539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654772 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.003 local terms energy: -136.392970 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.174609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366884 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.001 local terms energy: -164.082746 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.961 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -605.216164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.216164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579604 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.004 local terms energy: -163.319050 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -593.463935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637514 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -158.815269 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.764 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -586.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429025 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.007 local terms energy: -160.286758 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.313 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: 332 Temperature: 1.100000 Total energy: -594.778620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078063 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.157 local terms energy: -156.469871 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -47.004 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.831957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979333 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.004 local terms energy: -156.830776 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.674 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -575.433620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980355 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -156.915036 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.044 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -570.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.145509 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.243 local terms energy: -150.076696 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -561.326064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113525 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.005 local terms energy: -143.688931 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -541.357550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855721 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.055 local terms energy: -142.562972 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -611.055887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134977 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.071 local terms energy: -166.513530 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -607.817125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.317247 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.000 local terms energy: -170.026876 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.830 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: 333 Temperature: 1.000000 Total energy: -594.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716106 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.004 local terms energy: -160.115914 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -588.668290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752764 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -164.788 Base-Backbone interact. energy: 0.295 local terms energy: -159.593563 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.221818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339453 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.297 local terms energy: -153.747706 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -582.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612072 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.002 local terms energy: -154.248655 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -573.371954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514272 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.080 local terms energy: -150.985485 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.142 (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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -539.652586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.652586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927883 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.018 local terms energy: -143.673457 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -564.518019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698294 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.001 local terms energy: -142.955198 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -538.260104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827355 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.006 local terms energy: -136.860269 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -616.608122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.687915 (E_RNA) where: Base-Base interactions energy: -451.017 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.123 local terms energy: -165.547863 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -601.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628650 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.123 local terms energy: -161.517295 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -604.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023256 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.001 local terms energy: -169.880807 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -587.384105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728105 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.051 local terms energy: -159.758415 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.629 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: 334 Temperature: 1.100000 Total energy: -585.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005920 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.212 local terms energy: -154.169882 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -580.806187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038684 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.577 local terms energy: -149.590033 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.348 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -555.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212620 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.128 local terms energy: -138.040074 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -44.943 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -561.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374754 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.005 local terms energy: -146.807012 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -565.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815787 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -149.905134 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.669 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -527.829924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031196 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.298 local terms energy: -129.579840 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.053353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106372 (E_RNA) where: Base-Base interactions energy: -449.400 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.001 local terms energy: -163.705343 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -594.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149567 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -152.570000 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.061 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.003419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401161 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.042 local terms energy: -162.033094 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.004647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059466 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.003 local terms energy: -150.622238 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -52.020 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.417153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555476 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.002 local terms energy: -153.365225 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.491350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769027 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.020 local terms energy: -156.697859 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.262163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589031 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.006 local terms energy: -145.565225 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -576.887907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147237 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -150.825151 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -549.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051200 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.003 local terms energy: -134.697548 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.058 (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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -546.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533234 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.002 local terms energy: -141.946709 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.306 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -614.417801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614775 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.000 local terms energy: -173.210748 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.107 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: 336 Temperature: 0.950000 Total energy: -605.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290645 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.289 local terms energy: -167.475200 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.859 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -606.513119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659192 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.001 local terms energy: -165.950097 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -50.747 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490002 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -151.293275 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.874088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097675 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -162.671759 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -570.801228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541862 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.002 local terms energy: -153.585208 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -580.916390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116286 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.004 local terms energy: -156.700876 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.577 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944739 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.012 local terms energy: -146.683543 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -560.602044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690653 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.015 local terms energy: -145.668461 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -47.789 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -535.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675684 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.043 local terms energy: -132.836288 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.968340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.968340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082410 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.001 local terms energy: -163.906620 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.565367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.847564 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -177.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.889779 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.463 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.260689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604331 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.000 local terms energy: -156.695405 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.070005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489098 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.012 local terms energy: -158.810858 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -580.364540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747470 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.043 local terms energy: -143.985340 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -582.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037529 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.042 local terms energy: -146.841329 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -562.257997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806556 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.182 local terms energy: -153.596455 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.247 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -568.705825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960484 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.002 local terms energy: -153.210516 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -553.990304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599986 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.486 local terms energy: -142.133685 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -549.939908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089968 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.001 local terms energy: -132.324126 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.596 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746642 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.575 local terms energy: -160.160851 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.124632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633933 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.002 local terms energy: -166.250999 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -601.242558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736465 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.729382 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -601.817655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057048 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.000 local terms energy: -161.873055 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -575.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669944 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.004 local terms energy: -149.310018 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.047643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474479 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.044 local terms energy: -149.551797 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.832331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023890 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.002 local terms energy: -154.853699 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -554.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608489 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.043 local terms energy: -142.540384 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -536.638247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.638247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174149 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.001 local terms energy: -130.630963 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -45.419 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -552.495954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845705 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.001 local terms energy: -140.393103 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -614.868456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.935165 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -169.841538 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.246419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324078 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.015 local terms energy: -161.275224 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.450480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647201 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.212 local terms energy: -159.106580 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -590.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217888 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.023 local terms energy: -153.824287 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.334634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631164 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.002 local terms energy: -147.734264 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -47.696 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.513054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628497 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.001 local terms energy: -142.692119 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -571.708662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128539 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -147.153627 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -561.940632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145690 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.014 local terms energy: -146.157229 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -552.272760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700345 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.002 local terms energy: -140.690649 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -552.352943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747132 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -139.274821 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -613.479718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.792689 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -171.975380 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.568 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.246708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415567 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.167 local terms energy: -159.900374 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.537 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: 340 Temperature: 1.000000 Total energy: -590.743872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124908 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.014 local terms energy: -155.355205 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -46.884 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -587.947705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169637 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -169.544 Base-Backbone interact. energy: 0.571 local terms energy: -155.715705 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -576.331403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404456 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.010 local terms energy: -148.165856 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.018 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -579.395752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493373 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.002 local terms energy: -151.795489 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -45.432 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.061084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442308 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.041 local terms energy: -149.279631 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -550.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788546 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.210 local terms energy: -140.755873 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -46.500 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -555.938438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.734850 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -137.972382 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -557.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276309 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.002 local terms energy: -152.149226 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -606.824771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963495 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.002 local terms energy: -164.761095 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758055 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.002 local terms energy: -163.087147 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -591.386483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805677 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -167.298 Base-Backbone interact. energy: 0.001 local terms energy: -158.481774 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351794 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.001 local terms energy: -158.980905 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -590.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182887 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.004 local terms energy: -159.706596 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.476551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831449 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.359 local terms energy: -147.848496 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -569.302133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911360 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.042 local terms energy: -150.396362 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -557.399394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753575 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.002 local terms energy: -149.248999 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -549.853066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232826 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.006 local terms energy: -131.470288 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -542.246026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692134 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -155.337 Base-Backbone interact. energy: 2.378 local terms energy: -135.669995 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -615.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544249 (E_RNA) where: Base-Base interactions energy: -447.318 where: short stacking energy: -173.384 Base-Backbone interact. energy: 0.177 local terms energy: -168.402900 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -49.206 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -604.245736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649478 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.295 local terms energy: -165.635287 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -595.783646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906099 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.001 local terms energy: -162.965311 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -595.739506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967523 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.000 local terms energy: -158.624868 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -587.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848890 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.002 local terms energy: -154.575835 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.651727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213697 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.323 local terms energy: -145.404790 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.249116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458005 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.280 local terms energy: -143.477991 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -550.745435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.745435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362650 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.156 local terms energy: -152.283507 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.637 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -545.909018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044362 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.004 local terms energy: -129.481719 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -46.157 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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -547.535941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090707 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.006 local terms energy: -132.442331 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.668435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750469 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.002 local terms energy: -165.211376 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.379799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578814 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.000 local terms energy: -162.844132 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -596.575753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662510 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -152.856727 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -590.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972056 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.053 local terms energy: -152.542163 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -586.297276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.297276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710316 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -154.196074 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.438035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630827 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.016 local terms energy: -150.859811 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -575.548079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631907 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.129 local terms energy: -151.033400 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -569.206801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513061 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.001 local terms energy: -145.156912 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -556.846140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352569 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.001 local terms energy: -152.173331 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -546.915179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514409 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.005 local terms energy: -129.786548 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -611.252212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457824 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.000 local terms energy: -161.843001 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.972013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379018 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.000 local terms energy: -168.143155 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.458 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -597.192953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484495 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -168.070420 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -51.589 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.496239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663946 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.122 local terms energy: -153.223680 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.758 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.140960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604321 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.042 local terms energy: -158.389608 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.656 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: 344 Temperature: 1.150000 Total energy: -577.095092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907190 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.000 local terms energy: -153.940227 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.363 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.560321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962096 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.005 local terms energy: -155.774637 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -557.564585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938516 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -161.100 Base-Backbone interact. energy: 0.321 local terms energy: -138.868382 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.301 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -556.794139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317212 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.591 local terms energy: -143.092865 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -553.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923632 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.001 local terms energy: -130.829859 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.940019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277781 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.000 local terms energy: -171.071390 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.578899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822815 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.003 local terms energy: -162.436513 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -605.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420552 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.001 local terms energy: -157.357591 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.362 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -586.924988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.924988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403608 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.008 local terms energy: -152.698886 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -587.768350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859098 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.000 local terms energy: -153.970788 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.345064 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.007 local terms energy: -160.380974 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.170 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -572.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970901 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.003 local terms energy: -155.902378 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.747721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033834 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.001 local terms energy: -146.784118 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -543.961491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292848 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.100 local terms energy: -143.266638 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -548.836450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137241 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -124.116236 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -9.113 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -613.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.010143 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -172.867611 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -52.547 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.637151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773683 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.003 local terms energy: -156.208582 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -609.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314135 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.001 local terms energy: -161.155824 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -602.244176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.244176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.304195 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.002 local terms energy: -162.419727 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -590.549886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709684 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -155.102566 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.854 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.017532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645602 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -143.978931 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -578.636232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889828 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.007 local terms energy: -140.327345 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -569.255241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689621 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.168 local terms energy: -159.507790 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.654 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -554.546406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025226 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.330 local terms energy: -143.949251 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -556.846489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579443 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -144.905107 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -619.746540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.746540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.952703 (E_RNA) where: Base-Base interactions energy: -454.377 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.001 local terms energy: -165.574754 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.711457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216377 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.000 local terms energy: -157.332343 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -47.384 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.561271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654810 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.779587 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.094 (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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -591.610635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884920 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.001 local terms energy: -154.034443 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -51.022 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -590.943859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410710 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.399699 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -585.863627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038636 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.147158 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -571.771070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052990 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -143.344211 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -570.838028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356387 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.002 local terms energy: -147.971152 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -555.704757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160602 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.005 local terms energy: -133.072432 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -47.894 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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -543.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290158 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.002 local terms energy: -130.573193 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -610.647423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880551 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.000 local terms energy: -165.289522 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.598312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763444 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.002 local terms energy: -163.956928 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -600.528622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658932 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.000 local terms energy: -161.306705 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.070 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -588.377766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766311 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.215 local terms energy: -156.792724 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.315893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438435 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.001 local terms energy: -140.150304 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.106 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -590.582766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023444 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.001 local terms energy: -157.367708 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.334487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510840 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.092 local terms energy: -156.040100 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.311 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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -568.139896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182934 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -143.360594 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -47.986 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -548.881480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034437 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.003 local terms energy: -139.206504 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -542.206403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597063 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.001 local terms energy: -143.284547 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -43.520 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -613.007838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.007838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288881 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.123 local terms energy: -168.140107 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -602.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643254 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.000 local terms energy: -163.972715 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -604.384398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680277 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -162.466394 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.247 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.772400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034724 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.004 local terms energy: -159.978842 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216865 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.005 local terms energy: -150.910012 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.741671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967862 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.000 local terms energy: -158.067013 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.596 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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -576.506531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778642 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.651500 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.954 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -550.819332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146856 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.013 local terms energy: -131.689785 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -553.524216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224485 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.102 local terms energy: -136.772666 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.408818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708629 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.414 local terms energy: -133.101383 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.179103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226413 (E_RNA) where: Base-Base interactions energy: -454.011 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.001 local terms energy: -156.214568 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -601.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162625 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.000 local terms energy: -162.777343 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -603.521865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772473 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.000 local terms energy: -160.049899 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -588.343507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752782 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.004 local terms energy: -156.517370 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -581.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803696 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.001 local terms energy: -155.481943 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.659 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -564.540744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890247 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.001 local terms energy: -147.568393 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -561.068518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672861 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -157.156 Base-Backbone interact. energy: 0.340 local terms energy: -145.885145 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.864 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -567.206613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670886 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.001 local terms energy: -147.498546 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.094 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -563.597513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023918 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.239 local terms energy: -149.427622 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -556.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185556 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.002 local terms energy: -146.062208 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -612.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383320 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.240 local terms energy: -167.691784 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -610.032153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608064 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.000 local terms energy: -166.701504 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.236 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.397395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522531 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.004 local terms energy: -156.901340 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -598.495945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752727 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -162.917230 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.264 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.019530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231203 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.006 local terms energy: -142.554044 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.070 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.938081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511685 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.128 local terms energy: -153.814162 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.118192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180091 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.012 local terms energy: -132.741679 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.426 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -553.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487397 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.008 local terms energy: -129.989200 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -49.198 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -562.251632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906721 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.158 local terms energy: -147.739645 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -549.464303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528643 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -162.058 Base-Backbone interact. energy: 1.923 local terms energy: -132.955578 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -613.163806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.163806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.222236 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.002 local terms energy: -164.459422 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.413933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900486 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.001 local terms energy: -161.206330 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.199709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492619 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.003 local terms energy: -165.332324 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.500174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630856 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.002 local terms energy: -149.202213 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.265 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -577.101338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409783 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.003 local terms energy: -148.196035 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -576.559149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787537 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.002 local terms energy: -141.645884 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -563.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640256 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.044 local terms energy: -131.687668 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -46.261 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: 352 Temperature: 1.250000 Total energy: -565.019130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379858 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.046 local terms energy: -148.777658 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -561.113113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461708 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.002 local terms energy: -140.194835 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.727 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -552.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698063 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.007 local terms energy: -130.365771 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -620.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.224520 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.003 local terms energy: -174.051939 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -606.042384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145344 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.001 local terms energy: -159.359448 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003330 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -164.658 Base-Backbone interact. energy: 0.832 local terms energy: -158.856210 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.046609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329410 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -157.139884 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -593.205976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520906 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.002 local terms energy: -154.870211 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.159 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -556.255938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425370 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.001 local terms energy: -144.617125 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -565.855434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142093 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.763449 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -566.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058934 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.004 local terms energy: -143.469992 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -543.137302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841367 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.000 local terms energy: -140.025273 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -46.461 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -539.131774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647867 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.002 local terms energy: -132.834447 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -613.877478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.877478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979201 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.002 local terms energy: -162.843878 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942794 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.002 local terms energy: -161.364628 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189815 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.003 local terms energy: -165.994879 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -594.874544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189243 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.567235 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -586.483295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704150 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.379085 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -562.859027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919412 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.003 local terms energy: -146.227058 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -566.333075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.333075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531230 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.008 local terms energy: -146.363948 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -562.168944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527718 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.196 local terms energy: -136.859135 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -541.738517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925509 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.016 local terms energy: -135.372267 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -553.883759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.883759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068665 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.001 local terms energy: -143.200223 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -611.039552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154898 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.005 local terms energy: -164.388564 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.563 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: 355 Temperature: 0.950000 Total energy: -602.612774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986874 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.020 local terms energy: -163.867523 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -603.665762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818933 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.000 local terms energy: -160.198526 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -589.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656405 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.123 local terms energy: -154.951090 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -590.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635813 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.000 local terms energy: -161.250670 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -575.048685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.348141 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.003 local terms energy: -149.421312 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.997141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203260 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -158.350 Base-Backbone interact. energy: 0.236 local terms energy: -134.096981 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -559.274583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916659 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.001 local terms energy: -152.187021 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -45.892 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -555.952499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321726 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.008 local terms energy: -139.824183 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -542.186821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.837400 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -124.571353 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.203634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224124 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.002 local terms energy: -162.702529 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408084 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.798607 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.831 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.832280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480781 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.167315 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -585.377936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627942 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.015 local terms energy: -149.121508 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -589.978357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482431 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.025 local terms energy: -152.001011 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -576.080767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489854 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.001 local terms energy: -160.460771 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.558 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.459402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127411 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.124 local terms energy: -155.992509 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -543.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797155 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.087 local terms energy: -137.325471 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -46.173 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -534.201006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511718 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.016 local terms energy: -137.237132 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.311 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -548.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605594 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.042 local terms energy: -136.610074 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.926829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162623 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.001 local terms energy: -170.587359 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -51.679 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: 357 Temperature: 0.950000 Total energy: -599.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875762 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.787412 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -606.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475290 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -169.561292 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -589.427136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738165 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.004 local terms energy: -156.278666 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -583.451437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939250 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.042 local terms energy: -147.601202 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.602 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.284407 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.001 local terms energy: -149.769233 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900063 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.003 local terms energy: -150.683403 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -554.717558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153490 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.042 local terms energy: -148.420134 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -549.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862094 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.005 local terms energy: -136.000190 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -552.621930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299502 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.013 local terms energy: -145.605781 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -607.874428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.874428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381382 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.003 local terms energy: -169.273384 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.887 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -607.583953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682382 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.002 local terms energy: -165.787439 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -599.615751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854723 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -162.748741 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -589.458698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671240 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.004 local terms energy: -160.986949 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155401 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.003 local terms energy: -155.840107 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -576.699493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220817 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.001 local terms energy: -159.716720 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -567.742136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583018 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.281 local terms energy: -145.969711 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.841 (S_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: 358 Temperature: 1.250000 Total energy: -544.109593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.554192 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.126 local terms energy: -131.223506 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -552.050306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965761 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -162.418 Base-Backbone interact. energy: -1.161 local terms energy: -148.476449 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -544.298631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926225 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.032 local terms energy: -137.786662 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342510 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.576 local terms energy: -164.370206 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -610.671259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.671259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.933194 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.002 local terms energy: -168.816641 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369168 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.002 local terms energy: -154.798515 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.441495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883315 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.000 local terms energy: -161.825771 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -579.939983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306142 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.011 local terms energy: -161.838220 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.723 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -583.413218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819752 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.007 local terms energy: -162.389350 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -572.052145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220648 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.013 local terms energy: -156.927917 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -544.175753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597156 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -164.368 Base-Backbone interact. energy: 0.283 local terms energy: -125.720515 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.755091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203546 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.088 local terms energy: -151.483951 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.245 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: 359 Temperature: 1.350000 Total energy: -553.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130719 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.290 local terms energy: -145.144774 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -46.948 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -618.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.433279 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.587 local terms energy: -178.081973 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.216 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.101513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216920 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.000 local terms energy: -165.589531 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -599.459306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632374 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.001 local terms energy: -155.604144 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -592.019382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217070 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.002 local terms energy: -151.763422 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091990 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.010 local terms energy: -143.645761 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.690 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -598.924559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439663 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -159.672932 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.792 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.860026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329350 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.019 local terms energy: -153.779664 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -549.000755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275525 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.002 local terms energy: -140.441434 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -557.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011258 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.006 local terms energy: -154.225242 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -533.578056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030662 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.587 local terms energy: -149.109466 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853902 (E_RNA) where: Base-Base interactions energy: -447.374 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.011 local terms energy: -163.685325 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -610.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888157 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.720452 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.294318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615300 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.047 local terms energy: -167.080027 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.517 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.496510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017834 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.002 local terms energy: -162.030168 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -585.133957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452458 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.003 local terms energy: -144.816047 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.369 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -580.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347226 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.007 local terms energy: -158.631988 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -578.453916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949424 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -151.381837 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.305 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -544.611491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079841 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.002 local terms energy: -135.964441 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -558.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257173 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.003 local terms energy: -147.344235 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -549.852750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386398 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.758 local terms energy: -144.608546 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.194130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.435505 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.575 local terms energy: -170.103632 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.220907 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.439262 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.061 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.148290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380540 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.629114 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.452 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.876383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286932 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.002 local terms energy: -162.802489 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.009489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289867 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.001 local terms energy: -151.305894 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -585.238925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611416 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.002 local terms energy: -150.960059 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -568.710920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813940 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.002 local terms energy: -146.870376 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -561.165472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363741 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -161.804 Base-Backbone interact. energy: 0.007 local terms energy: -146.701762 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -569.491153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008292 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.780296 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -545.430174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441480 (E_RNA) where: Base-Base interactions energy: -392.972 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.642 local terms energy: -152.827410 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.704644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782424 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.001 local terms energy: -166.931621 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432776 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.588073 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.341879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571379 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.150 local terms energy: -167.326877 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.260102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515387 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.007 local terms energy: -152.804579 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -596.105679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269396 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.239 local terms energy: -155.932574 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.910 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.868463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891832 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.405534 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -572.239007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555308 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.003 local terms energy: -148.329359 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.340 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: 363 Temperature: 1.250000 Total energy: -560.120514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588522 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.021 local terms energy: -146.317896 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -562.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997398 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.004 local terms energy: -148.653369 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -556.589040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916195 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.003 local terms energy: -143.706784 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934392 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.632 local terms energy: -164.049202 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277458 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.002 local terms energy: -156.934041 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -52.087 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -596.889363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298902 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.002 local terms energy: -160.682760 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -582.986616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482047 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.002 local terms energy: -146.702668 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -589.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204622 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.003 local terms energy: -158.287402 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.526 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.138952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338126 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.002 local terms energy: -160.367942 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -563.110391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498163 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -151.757083 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.148370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748328 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.002 local terms energy: -139.948240 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -566.886008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293230 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.027 local terms energy: -146.372436 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -546.429541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735692 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.017 local terms energy: -144.726554 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.283796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582872 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -173.959 Base-Backbone interact. energy: 0.275 local terms energy: -166.735719 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.353516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566119 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.003 local terms energy: -157.539771 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -600.038527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367356 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.123 local terms energy: -166.663471 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.731675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098010 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.000 local terms energy: -159.559027 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.833 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.202482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683975 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.166 local terms energy: -146.357962 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -569.997336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120261 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.004 local terms energy: -147.585413 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -570.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228604 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -162.172 Base-Backbone interact. energy: 0.807 local terms energy: -153.142832 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.498 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -557.730270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035282 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.004 local terms energy: -141.275347 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -554.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534161 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.003 local terms energy: -138.041262 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.944 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -548.087734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.509763 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.027 local terms energy: -138.695875 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211999 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.007 local terms energy: -169.839356 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.717691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180728 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.007 local terms energy: -158.275383 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -600.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462217 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.575 local terms energy: -158.262486 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.817 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -595.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038789 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.124 local terms energy: -157.795562 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.917 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: 366 Temperature: 1.100000 Total energy: -583.513841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862915 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.280 local terms energy: -157.719769 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -576.700559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991304 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.217 local terms energy: -152.186663 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -570.015325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350558 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -159.249 Base-Backbone interact. energy: 0.010 local terms energy: -153.473125 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.582 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -561.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938825 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.005 local terms energy: -148.867466 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -557.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893371 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.133 local terms energy: -148.671880 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -556.019950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.019950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106272 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.002 local terms energy: -141.223391 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.742214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908672 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -174.722 Base-Backbone interact. energy: 1.287 local terms energy: -166.496820 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -614.721785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.721785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.919974 (E_RNA) where: Base-Base interactions energy: -452.049 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.000 local terms energy: -162.870922 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.461 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.086980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294053 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.049 local terms energy: -163.350295 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.705603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300041 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.095208 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166236 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.005 local terms energy: -161.907029 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.515432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756706 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -156.978498 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -576.912611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177661 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.001 local terms energy: -147.030697 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -571.204841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372115 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.032 local terms energy: -150.231943 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -566.466263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486244 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.239 local terms energy: -145.040269 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -567.913909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252417 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.001 local terms energy: -152.283434 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.127588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224434 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.000 local terms energy: -159.566121 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -613.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424279 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.000 local terms energy: -169.985084 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -594.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379648 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.009 local terms energy: -160.009808 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.645 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -584.424607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545283 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.002 local terms energy: -156.038187 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -583.732846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867676 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.049 local terms energy: -148.941845 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.130 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.520311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912711 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.105676 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.743919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304923 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.003 local terms energy: -156.039446 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -558.154971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553365 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.001 local terms energy: -139.360806 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.031 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -551.531815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565353 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.004 local terms energy: -150.312285 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -553.790070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307847 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.240 local terms energy: -139.342548 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.161619 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.282 local terms energy: -167.682748 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979712 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.011 local terms energy: -159.586683 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -600.795038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837656 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -163.788300 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -599.803870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163074 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.001 local terms energy: -160.352450 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -594.481450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725023 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.239 local terms energy: -152.235486 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.168 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: 369 Temperature: 1.150000 Total energy: -574.340097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731751 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.004 local terms energy: -150.489629 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -578.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269782 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.002 local terms energy: -157.771313 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -572.456336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879652 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -153.366199 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -554.618893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904536 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.000 local terms energy: -138.286196 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.927 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -561.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971539 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.124 local terms energy: -143.223655 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.575321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.000790 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.004 local terms energy: -164.223220 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.520 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.128895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179812 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.000 local terms energy: -158.848248 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -597.245815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431578 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.045 local terms energy: -156.604326 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532413 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.125 local terms energy: -161.740384 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -577.923557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307494 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.004 local terms energy: -151.517544 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -579.934987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494958 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.003 local terms energy: -157.877138 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -580.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946821 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.001 local terms energy: -148.509335 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.953 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -567.965918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166670 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.001 local terms energy: -144.783212 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -566.679343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946558 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.578 local terms energy: -150.575326 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -554.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409269 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.002 local terms energy: -137.257005 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -614.372311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.470930 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.123 local terms energy: -164.984025 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.472 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -601.828450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090373 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.044 local terms energy: -159.209862 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.148114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578141 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.002 local terms energy: -161.039352 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -573.716925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071424 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.002 local terms energy: -141.377612 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.241483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682432 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -164.886 Base-Backbone interact. energy: 0.084 local terms energy: -162.097234 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -565.760736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868384 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.021 local terms energy: -141.253599 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.184 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -575.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111577 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.012 local terms energy: -140.481843 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.508 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.818578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847069 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.006 local terms energy: -146.313053 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.564 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -560.444070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019520 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.011 local terms energy: -155.441654 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -554.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964374 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.000 local terms energy: -138.536968 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.415 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -614.228145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375835 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.000 local terms energy: -170.904044 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824227 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.042 local terms energy: -168.118654 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.042 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -585.642332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141826 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.005 local terms energy: -152.392381 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446993 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.001 local terms energy: -154.696052 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -576.759593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032798 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.816 local terms energy: -149.548071 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -582.039796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556420 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.010 local terms energy: -156.612256 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.215093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238719 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.241 local terms energy: -145.757997 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -562.572653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812079 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.009 local terms energy: -145.743132 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -568.167298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281192 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.002 local terms energy: -152.175034 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.932 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -554.336082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494909 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.008 local terms energy: -146.669104 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.392 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.499544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.499544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705429 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.006 local terms energy: -170.710033 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -591.972156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087256 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.160 local terms energy: -151.183251 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -590.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009914 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.042 local terms energy: -154.369170 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.014963 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -153.303869 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.814 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.479465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912235 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.003 local terms energy: -153.001984 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.359 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -576.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712836 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.008 local terms energy: -151.072722 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -572.378321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700800 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.018 local terms energy: -159.247319 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.841 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -553.560683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165774 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -144.036235 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -558.172069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416871 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.007 local terms energy: -137.610759 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -546.321791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.321791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828257 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.016 local terms energy: -137.390202 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -49.592 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.561162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735241 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.004 local terms energy: -164.196207 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.687 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -605.643925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.643925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706144 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.000 local terms energy: -159.891129 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.074 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -605.117762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222328 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -170.836 Base-Backbone interact. energy: 0.419 local terms energy: -161.097709 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.414254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605354 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.007 local terms energy: -156.780303 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -589.818075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073591 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.004 local terms energy: -157.827762 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -579.286008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683210 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.644686 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.677 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -568.487768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737474 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.004 local terms energy: -147.604642 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.224 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -575.547338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650732 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -159.676 Base-Backbone interact. energy: 0.294 local terms energy: -155.787733 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -572.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328622 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.126842 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -549.609995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778556 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.012 local terms energy: -140.869423 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.706121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944299 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.004 local terms energy: -163.287064 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.267056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631197 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -173.993930 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -602.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004128 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.043 local terms energy: -160.843695 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969069 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.588 local terms energy: -159.256152 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -588.378093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790770 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.352315 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.107616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.107616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752268 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.015 local terms energy: -152.526638 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -48.108 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -571.811498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005820 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -165.432 Base-Backbone interact. energy: 0.211 local terms energy: -142.099583 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -573.611388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326548 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -164.521 Base-Backbone interact. energy: 0.425 local terms energy: -150.146808 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -558.364199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767156 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.042 local terms energy: -139.597501 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.747 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -559.427828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938758 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.004 local terms energy: -138.321417 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.412 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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -614.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.323000 (E_RNA) where: Base-Base interactions energy: -447.458 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.575 local terms energy: -166.290097 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -595.720996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080249 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.018 local terms energy: -155.519588 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -586.744373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971195 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.590 local terms energy: -156.565519 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -599.105128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301346 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.000 local terms energy: -160.978582 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -592.928054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147280 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -158.182164 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -571.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407178 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.734 local terms energy: -153.547734 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.942 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -573.213527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819133 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.000 local terms energy: -152.093524 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.780 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -564.003530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127156 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.413 local terms energy: -134.032967 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -560.617581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939053 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.003 local terms energy: -143.252421 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -552.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921986 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -138.120288 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.217034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453952 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.240 local terms energy: -167.939693 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.565 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.039059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.413308 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.444226 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.285 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839507 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.703721 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598593 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.003 local terms energy: -165.274186 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.148199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368300 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.578 local terms energy: -150.057974 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.435 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -560.624016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163012 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.023 local terms energy: -153.991210 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -577.870653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386642 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.003 local terms energy: -161.905707 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -51.658 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -555.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696925 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.166 local terms energy: -136.407900 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -563.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658436 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.002 local terms energy: -142.975888 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -540.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438148 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.001 local terms energy: -131.967460 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.278588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743443 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.000 local terms energy: -165.234066 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.335 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.863288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.863288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032556 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.003 local terms energy: -168.403587 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.869 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: 378 Temperature: 1.000000 Total energy: -597.086004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412642 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.025 local terms energy: -166.164868 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.034126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297007 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.031 local terms energy: -161.701069 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -584.593939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.848038 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.004 local terms energy: -165.160840 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.695 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -573.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444697 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -150.498495 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.200 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012764 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.004 local terms energy: -145.072490 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -552.636062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826886 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.404 local terms energy: -134.158569 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.074 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -551.120267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135967 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.123 local terms energy: -136.960261 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -556.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318589 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.002 local terms energy: -138.964282 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.239 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -616.644142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.644142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735549 (E_RNA) where: Base-Base interactions energy: -452.105 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.002 local terms energy: -164.628448 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -52.001 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -608.671719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748066 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.002 local terms energy: -164.164859 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293526 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.429137 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.217 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -581.272550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530219 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.042 local terms energy: -152.369973 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.388539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836949 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.006 local terms energy: -150.128601 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.647 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.722192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.888273 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.165 local terms energy: -144.932083 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.679 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -568.817888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360388 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.187 local terms energy: -157.212482 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -558.904499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048402 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.010 local terms energy: -141.618642 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -50.136 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -544.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584090 (E_RNA) where: Base-Base interactions energy: -406.237 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.005 local terms energy: -138.342662 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -551.731608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194011 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.002 local terms energy: -137.945430 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -607.437299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595082 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.872739 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.973 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -608.069648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264017 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.622207 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.765328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983724 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.157487 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -590.749696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304553 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.007 local terms energy: -162.687203 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -591.423201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626034 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.002 local terms energy: -165.310404 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.354658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651778 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.000 local terms energy: -150.860802 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -572.221325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762697 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.004 local terms energy: -152.976040 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -560.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222373 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.000 local terms energy: -155.931727 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 1.333 (S_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: 380 Temperature: 1.300000 Total energy: -551.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682896 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.002 local terms energy: -145.481164 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -44.767 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -543.411802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.323365 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.240 local terms energy: -143.170061 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.326 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.917185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067765 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.004 local terms energy: -169.446428 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.267 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.455811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.455811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588714 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.001 local terms energy: -165.934179 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.572 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: 381 Temperature: 1.000000 Total energy: -590.481556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614115 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -152.698614 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.708389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378368 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.123 local terms energy: -160.264405 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682999 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.225 local terms energy: -145.572722 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -585.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486745 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.014 local terms energy: -153.689514 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -564.115013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335069 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.012 local terms energy: -142.543900 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -564.065164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427888 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.004 local terms energy: -151.915196 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -560.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302436 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.283 local terms energy: -136.589818 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -540.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651771 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.157 local terms energy: -136.310260 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -622.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.495609 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.000 local terms energy: -170.528249 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -616.563510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828166 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -177.201 Base-Backbone interact. energy: -0.002 local terms energy: -167.985058 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -607.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430666 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.575 local terms energy: -165.481852 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.215596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184510 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.041 local terms energy: -151.533690 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.873383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971284 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.006 local terms energy: -140.240693 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -571.609491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742005 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.006 local terms energy: -143.494459 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.489 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -571.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570962 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.043 local terms energy: -147.758399 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -559.371708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.795610 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.014 local terms energy: -147.222213 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -559.770571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.886141 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.003 local terms energy: -149.928731 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.360 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -552.141359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473678 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.047 local terms energy: -132.879523 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -609.048198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405228 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.001 local terms energy: -166.156243 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.423 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: 383 Temperature: 0.950000 Total energy: -606.070885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167695 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -166.145792 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.860601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095264 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.001 local terms energy: -150.624740 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.000 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -580.654604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953030 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -151.445230 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.333218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136640 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.789915 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -584.324523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419180 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.003 local terms energy: -146.188657 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.826673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975777 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.003 local terms energy: -135.789298 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.767309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.767309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.031827 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.067 local terms energy: -146.062924 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.544 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680471 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -157.154 Base-Backbone interact. energy: 0.536 local terms energy: -137.203780 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -527.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433502 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.003 local terms energy: -124.506860 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.488 (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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -610.649511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712262 (E_RNA) where: Base-Base interactions energy: -451.031 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.044 local terms energy: -159.636921 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.577135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895181 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.123 local terms energy: -157.209647 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.929409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352442 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -154.862155 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.117827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507834 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.124 local terms energy: -155.373486 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -589.203268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602641 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.004 local terms energy: -161.442512 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.085 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -582.313115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454383 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.157 local terms energy: -154.918144 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -555.475076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953888 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.014 local terms energy: -134.329291 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -49.847 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -560.567800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191286 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.001 local terms energy: -141.225114 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -47.615 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: 384 Temperature: 1.300000 Total energy: -566.009041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167081 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.003 local terms energy: -140.354132 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -552.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716601 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.033 local terms energy: -147.968903 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -616.614622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.614622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802836 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.124 local terms energy: -166.844268 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.483 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.470072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691611 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.440814 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.932 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -604.323188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425315 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.002 local terms energy: -152.654966 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.535807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919091 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.006 local terms energy: -153.254530 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.329 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -587.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320704 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.161 local terms energy: -161.006042 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -583.269402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401166 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.002 local terms energy: -151.500196 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.177493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733047 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.263927 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.816 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -579.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388612 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -153.958375 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.349 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -552.573439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042365 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.002 local terms energy: -140.444618 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -555.917303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242790 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -157.662 Base-Backbone interact. energy: 0.541 local terms energy: -147.468546 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.127772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307553 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.247 local terms energy: -159.953243 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.380 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672659 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.130 local terms energy: -163.134334 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -605.476981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535196 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.000 local terms energy: -160.184055 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688266 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.211 local terms energy: -154.941917 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -587.860301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035687 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.013 local terms energy: -151.232455 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084548 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.004 local terms energy: -144.584288 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.310661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612618 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.416 local terms energy: -148.312667 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -564.411567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654082 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.005 local terms energy: -138.356778 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -556.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213707 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.000 local terms energy: -154.567582 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -46.764 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -535.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.846077 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.001 local terms energy: -131.236784 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -611.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971557 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.583 local terms energy: -163.156740 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -597.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627396 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.002 local terms energy: -160.324755 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -597.952526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257705 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.049 local terms energy: -169.381238 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711317 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.009 local terms energy: -162.605441 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.381 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.804289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178449 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.004 local terms energy: -146.615814 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.531 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -586.006397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228378 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.001 local terms energy: -148.519748 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -570.555009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681997 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.071 local terms energy: -152.399414 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -566.989250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337305 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.003 local terms energy: -150.631019 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.787 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -556.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240052 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.133 local terms energy: -136.644279 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -533.759420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.759420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995932 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.005 local terms energy: -121.143184 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -602.563771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.563771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840356 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.002 local terms energy: -160.693838 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.429 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -604.074846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307541 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.002 local terms energy: -161.122944 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.791956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070043 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.003 local terms energy: -163.723870 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -591.896819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079813 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.016 local terms energy: -154.357492 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -572.432987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795102 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -165.696 Base-Backbone interact. energy: 1.189 local terms energy: -144.558717 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -46.080 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -587.058382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206271 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -153.780905 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -568.973474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596583 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.001 local terms energy: -152.256076 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.199 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.220169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278540 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.002 local terms energy: -143.333884 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.879 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -562.077506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282149 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.048 local terms energy: -142.381726 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -51.188 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: 388 Temperature: 1.350000 Total energy: -544.080920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666230 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.002 local terms energy: -140.186590 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.820130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.820130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976506 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.004 local terms energy: -161.586478 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.810 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -601.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.924352 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.002 local terms energy: -159.596601 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.448 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.509579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712274 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.000 local terms energy: -160.695389 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -52.019 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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133160 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.002 local terms energy: -163.342852 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -584.235732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405509 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -155.845676 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -578.128129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429760 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.000 local terms energy: -160.309642 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.359 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -574.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272379 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -150.964925 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -568.105126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915421 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.001 local terms energy: -146.475516 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -560.039761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539913 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.008 local terms energy: -145.663854 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -552.034778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483019 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.001 local terms energy: -144.840228 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.527656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731625 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.002 local terms energy: -165.256473 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -611.171408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301432 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -176.765 Base-Backbone interact. energy: -0.000 local terms energy: -161.461689 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -598.136747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557798 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.831785 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.225738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355999 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.000 local terms energy: -150.488604 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.335 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -576.813707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021591 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.002 local terms energy: -153.067990 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.151762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334440 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -148.433878 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.203 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: 390 Temperature: 1.200000 Total energy: -578.324079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960251 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.003 local terms energy: -158.854844 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.140 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -571.129620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685959 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.001 local terms energy: -145.588126 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.804 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -557.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078959 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.255 local terms energy: -146.997484 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.123 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -557.933137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551670 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.002 local terms energy: -150.261710 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.224608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622835 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.248 local terms energy: -157.655992 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.823155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138799 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -162.570460 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.552 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -604.330264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570214 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.000 local terms energy: -167.287423 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -595.502033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070478 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.279994 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.968131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319983 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.008 local terms energy: -154.850742 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.792 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -572.170052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540985 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.002 local terms energy: -145.483346 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -574.389498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629956 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.000 local terms energy: -149.820739 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -51.093 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: 391 Temperature: 1.250000 Total energy: -562.168151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122895 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.003 local terms energy: -150.375452 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.955 (S_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: 391 Temperature: 1.300000 Total energy: -565.980256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385629 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.239 local terms energy: -147.904215 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -549.142127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395150 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.003 local terms energy: -139.295559 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.741368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.888126 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.000 local terms energy: -157.752250 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -600.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520364 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -164.237307 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -597.169493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554856 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.197 local terms energy: -158.951087 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -588.482802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663221 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.007 local terms energy: -147.519904 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.822825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454386 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.005 local terms energy: -156.596524 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.598651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154616 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.002 local terms energy: -154.648580 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.770 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -563.556260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873145 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -138.869077 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -574.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096531 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.290 local terms energy: -151.837116 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -566.605998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856647 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.042 local terms energy: -146.598100 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -528.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.921682 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.001 local terms energy: -144.364332 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.183038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251910 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.041 local terms energy: -159.933945 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.484 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -600.180118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249262 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -160.630987 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745951 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.005 local terms energy: -171.512721 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.723 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.079011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292349 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.042 local terms energy: -162.551243 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -591.258296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.258296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270374 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.167 local terms energy: -149.890353 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -588.722897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046837 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.000 local terms energy: -164.265436 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.300 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -568.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320681 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.470 local terms energy: -148.795233 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -567.233681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841765 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -145.701427 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -558.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463428 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.413 local terms energy: -157.796046 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -549.457161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110560 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.006 local terms energy: -156.017063 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.234 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.243880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.243880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404205 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.011 local terms energy: -157.668040 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -597.705286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903512 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.156 local terms energy: -161.052392 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.425 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.633495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965330 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.123 local terms energy: -159.321302 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.704 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -586.512033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791377 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.016 local terms energy: -156.156444 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.955739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322499 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.002 local terms energy: -151.966107 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -576.809906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011345 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.001 local terms energy: -160.221213 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.599133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288294 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.216 local terms energy: -152.968035 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -544.832387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111888 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.003 local terms energy: -126.246566 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -47.799 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -553.868735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691901 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -139.924151 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -552.922792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889901 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.009 local terms energy: -145.680947 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.967 (S_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: 395 Temperature: 0.900000 Total energy: -612.191729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484901 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.000 local terms energy: -168.314832 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.303 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -608.722156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887395 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.005 local terms energy: -170.003907 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.938850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127556 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.016 local terms energy: -167.287053 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.340756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764384 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.003 local terms energy: -152.133610 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -584.492953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055632 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.005 local terms energy: -156.800302 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -583.675269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008941 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.005 local terms energy: -162.715818 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -51.488 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351623 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -144.275524 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -568.020607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325834 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.042 local terms energy: -147.455625 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -46.620 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -548.427740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850782 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.206 local terms energy: -139.509997 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -548.328577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833282 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.011 local terms energy: -139.617210 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -615.905827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.905827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.413963 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.004 local terms energy: -174.127031 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.555 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: 396 Temperature: 0.950000 Total energy: -601.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997974 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.003 local terms energy: -161.749778 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.287331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421642 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.169246 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.176 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.236293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387177 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -166.178 Base-Backbone interact. energy: 0.156 local terms energy: -156.298829 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -588.066669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241724 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.042 local terms energy: -147.550749 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -592.089182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217675 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.001 local terms energy: -161.060561 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.600 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304388 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.009 local terms energy: -151.319325 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -567.818852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015318 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -142.478904 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -574.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098472 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.042 local terms energy: -148.143730 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -560.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546721 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.006 local terms energy: -141.435579 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.465 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: 397 Temperature: 0.900000 Total energy: -614.343129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.343129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424128 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.000 local terms energy: -171.750227 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.293 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: 397 Temperature: 0.950000 Total energy: -600.732430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128073 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.081 local terms energy: -167.628642 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -608.128915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447507 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.041 local terms energy: -159.413735 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -581.639553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918280 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.217 local terms energy: -155.411160 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.143565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635641 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.124 local terms energy: -159.178521 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -586.522846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861233 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.895 local terms energy: -160.842157 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -49.014 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: 397 Temperature: 1.200000 Total energy: -573.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687115 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.001 local terms energy: -150.914275 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -560.591649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035710 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -142.847613 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -567.676123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236492 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -156.328887 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.835 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.701130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942610 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.123 local terms energy: -150.951501 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -605.194425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.265802 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.009 local terms energy: -171.526515 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -606.454341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841130 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.003 local terms energy: -166.813893 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.199 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.735592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792769 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.033 local terms energy: -164.654810 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -595.856322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176970 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.042 local terms energy: -163.670696 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -586.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318468 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -151.386670 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -51.167 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -579.330275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766506 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -156.397210 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -51.686 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -566.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121072 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.002 local terms energy: -151.604237 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.776 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -566.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649967 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.242 local terms energy: -148.641220 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -559.382155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562758 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.012 local terms energy: -145.372710 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -542.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305602 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.001 local terms energy: -135.182978 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -608.092148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312945 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.018 local terms energy: -160.871582 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -610.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014409 (E_RNA) where: Base-Base interactions energy: -454.019 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.002 local terms energy: -156.993410 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979407 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.008 local terms energy: -154.517384 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.811 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -608.590741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.590741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662627 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.004 local terms energy: -162.881863 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.668 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -593.456378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435273 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.050398 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -579.814742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340817 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.008 local terms energy: -154.356049 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622550 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.000 local terms energy: -152.638075 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.438 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -565.654634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086888 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.000 local terms energy: -156.712598 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -565.157869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467264 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.011 local terms energy: -153.879787 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -549.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336581 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.002 local terms energy: -144.234472 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.238 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.328120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776959 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.053 local terms energy: -160.673496 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.190817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670156 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.002 local terms energy: -156.446962 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.173 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: 400 Temperature: 1.000000 Total energy: -603.502459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824030 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.333 local terms energy: -162.863991 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -597.066852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174034 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -161.212057 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.796710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929701 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.010 local terms energy: -154.479268 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323260 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.955644 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.016 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: 400 Temperature: 1.200000 Total energy: -571.445203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989543 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.003 local terms energy: -157.299596 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.961 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -562.962089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326032 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.292 local terms energy: -147.055738 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -548.125147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.125147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261759 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.581 local terms energy: -136.650008 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.492 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -562.264069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512394 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.002 local terms energy: -153.090536 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.729092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.729092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016157 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.010 local terms energy: -172.986321 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.123 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -610.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791314 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.699 local terms energy: -167.357773 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -604.151173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335641 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.003 local terms energy: -157.489603 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.184 (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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759352 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.284 local terms energy: -151.955079 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.607 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.602399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934539 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -156.673325 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -585.603094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818681 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.009 local terms energy: -156.813558 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -571.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862059 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -157.907042 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.459 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -560.669956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963236 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.041 local terms energy: -140.497848 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.424 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.886959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315560 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.612 local terms energy: -139.969412 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.271 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -558.632424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895025 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.001 local terms energy: -152.248466 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.716 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: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -614.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511073 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -178.492 Base-Backbone interact. energy: 1.263 local terms energy: -165.145194 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -603.462468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674902 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.000 local terms energy: -165.581149 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -593.411138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650894 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.005 local terms energy: -155.567624 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -594.461012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930239 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.127799 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -584.149185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560963 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -163.060 Base-Backbone interact. energy: 0.348 local terms energy: -162.886650 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -581.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505647 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.005 local terms energy: -155.241845 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.362 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: 402 Temperature: 1.200000 Total energy: -575.415269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654373 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.002 local terms energy: -138.770958 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637844 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.198147 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.036473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144194 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.168 local terms energy: -136.328831 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -548.377861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.377861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500751 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.001 local terms energy: -148.434692 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.137212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260960 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.000 local terms energy: -170.012866 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -49.835 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -610.976397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.327621 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.008 local terms energy: -161.493414 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.193 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: 403 Temperature: 1.000000 Total energy: -604.769783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.769783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919993 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.281 local terms energy: -162.986078 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.344 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.025772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204000 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.002 local terms energy: -154.896528 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -596.206309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555920 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.040 local terms energy: -163.165586 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.672462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796884 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.239 local terms energy: -142.900571 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.918121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202364 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.011 local terms energy: -143.754891 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -559.958045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341304 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.106 local terms energy: -145.592433 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -45.188 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -551.570404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964515 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.401 local terms energy: -138.790395 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.576 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -544.803635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377026 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.240 local terms energy: -126.864770 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.095118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.095118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.280320 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.003 local terms energy: -165.870169 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -603.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272327 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.042 local terms energy: -161.881154 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061604 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.362 local terms energy: -157.944728 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.073812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283253 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.005 local terms energy: -158.107250 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.512 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -568.762898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137212 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.041 local terms energy: -152.568252 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.991 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456860 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -169.146 Base-Backbone interact. energy: 0.072 local terms energy: -154.090959 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -570.662427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792322 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.002 local terms energy: -139.063829 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -555.097798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298120 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.158 local terms energy: -142.268101 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -539.422934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782691 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.055 local terms energy: -132.633551 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -538.544762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845598 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.009 local terms energy: -130.324465 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -613.979758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072562 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.042 local terms energy: -175.091087 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994055 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.836005 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -589.861338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876799 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.004 local terms energy: -151.695527 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.024 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: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763396 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -149.365536 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.153116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474451 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.020 local terms energy: -148.431531 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.813 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: 405 Temperature: 1.150000 Total energy: -571.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094009 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.157 local terms energy: -143.777669 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.206 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -570.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685457 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.045 local terms energy: -141.635965 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -538.926287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.926287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519659 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.001 local terms energy: -134.832095 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -562.222375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771457 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.215 local terms energy: -151.308277 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -547.147059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839417 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.006 local terms energy: -143.036640 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.972116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.333518 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.044 local terms energy: -163.289913 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631914 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.002 local terms energy: -161.149814 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -581.664964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913473 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.158 local terms energy: -150.641718 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.169 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -577.376116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934167 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -152.600259 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.771 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -593.361549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567094 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.388743 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.793908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088243 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -139.967592 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.071 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.605344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201189 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.006 local terms energy: -163.408682 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -551.268213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436045 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.050 local terms energy: -129.963391 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -48.042 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -551.616653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938942 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.157 local terms energy: -140.098235 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -555.301544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.457655 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.006 local terms energy: -143.248641 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.930 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205277 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.334513 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -607.161302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.361079 (E_RNA) where: Base-Base interactions energy: -447.489 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.013 local terms energy: -159.858410 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.627 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: 407 Temperature: 1.000000 Total energy: -575.139496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608797 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -151.460305 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -592.502396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792496 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.763637 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.268748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402227 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.164 local terms energy: -153.754076 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -46.112 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -581.052981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339131 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.004 local terms energy: -141.049382 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -51.138 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: 407 Temperature: 1.200000 Total energy: -566.409588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621065 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.000 local terms energy: -151.561411 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -50.357 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.921533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643001 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -142.939113 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.877 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -563.628441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787307 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.002 local terms energy: -136.186490 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -49.515 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -553.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074723 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.003 local terms energy: -142.113437 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -613.186640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.186640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.259475 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.004 local terms energy: -169.021516 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.816 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -604.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547488 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.001 local terms energy: -164.921185 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.388 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -616.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.396855 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.002 local terms energy: -166.663004 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465543 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -144.932765 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.757327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121816 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.295 local terms energy: -153.162119 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -562.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866604 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.006 local terms energy: -149.929855 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.837 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.561839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938318 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.002 local terms energy: -141.545024 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -563.474333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845315 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.005 local terms energy: -143.397849 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -561.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471486 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.002 local terms energy: -152.043463 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.978 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: 408 Temperature: 1.350000 Total energy: -558.761599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851289 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.000 local terms energy: -140.417534 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -47.886 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -619.632196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.632196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.954795 (E_RNA) where: Base-Base interactions energy: -449.110 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.003 local terms energy: -170.842121 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.016774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231325 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.002 local terms energy: -165.086766 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -607.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331776 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.006 local terms energy: -162.639548 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -52.341 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -595.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433156 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.813 local terms energy: -165.312276 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080008 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.002 local terms energy: -152.071332 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -580.993442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216408 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.000 local terms energy: -154.739831 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -570.371456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851575 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.006 local terms energy: -155.769516 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.119 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -571.518377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754510 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.185 local terms energy: -151.035386 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -557.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529228 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.001 local terms energy: -146.250281 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -545.590089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648527 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.295 local terms energy: -137.408111 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.990 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.906617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.906617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976142 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -177.710 Base-Backbone interact. energy: -0.001 local terms energy: -170.713364 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -49.441 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891230 (E_RNA) where: Base-Base interactions energy: -450.497 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.004 local terms energy: -155.389967 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -599.182304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226473 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -164.141059 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -598.831466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152183 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.003 local terms energy: -159.399830 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -586.076616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.533894 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.001 local terms energy: -165.488016 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -588.619888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950304 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.044 local terms energy: -152.585241 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -570.459823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624033 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.002 local terms energy: -148.834177 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -563.896631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066257 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.001 local terms energy: -144.937513 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -539.465025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710767 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.014 local terms energy: -140.009429 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -47.706 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -541.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455938 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.005 local terms energy: -121.668016 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -608.211530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563813 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.813956 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.220 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.789806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161473 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.157 local terms energy: -153.849370 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -603.920804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.406944 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.004 local terms energy: -163.525154 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -597.627101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029116 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.150 local terms energy: -153.118682 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -580.774701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847945 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -143.317391 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.136 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959721 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.004 local terms energy: -148.075966 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -565.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307039 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -141.085187 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -48.607 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433032 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.002 local terms energy: -146.432556 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.146 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091238 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -157.070 Base-Backbone interact. energy: 1.038 local terms energy: -149.254834 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.215 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -545.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624605 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.002 local terms energy: -146.946003 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.489478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626192 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -170.225192 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869184 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.003 local terms energy: -164.079420 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.937 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.034414 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.005 local terms energy: -156.421196 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -597.654432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814104 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.008 local terms energy: -165.504674 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.308775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490894 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.207 local terms energy: -151.716898 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -574.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909200 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.005 local terms energy: -154.683522 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.674 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -576.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659611 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.280 local terms energy: -151.642259 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.372 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -551.786795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170206 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.014 local terms energy: -140.895695 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.567 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -551.919487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276851 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.001 local terms energy: -140.592483 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -549.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.547237 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.006 local terms energy: -130.105650 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -616.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987771 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.003 local terms energy: -171.281254 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -608.279902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378313 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.112250 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -53.380 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815466 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.000 local terms energy: -163.321695 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968835 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.010 local terms energy: -160.631862 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -566.692646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844292 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.001 local terms energy: -148.282541 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -577.152872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478610 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.003 local terms energy: -153.612350 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827399 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.003 local terms energy: -147.328394 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -567.963519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563898 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.029 local terms energy: -141.927774 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -546.482651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055811 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.220 local terms energy: -134.649549 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -549.855260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208044 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.005 local terms energy: -140.442823 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.438007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586727 (E_RNA) where: Base-Base interactions energy: -453.143 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.238 local terms energy: -160.205891 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -607.128444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338063 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.866093 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -602.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004158 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.009 local terms energy: -172.198694 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.432870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540487 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.002 local terms energy: -153.481509 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -52.170 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555602 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.283 local terms energy: -153.250605 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -586.377927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775609 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.180436 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898272 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.385721 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -555.501132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.501132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140783 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.007 local terms energy: -152.140729 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.128 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -561.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014747 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.049 local terms energy: -144.115530 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -528.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757832 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.010 local terms energy: -132.637865 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -613.822639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073223 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -167.088956 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -608.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469373 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.003 local terms energy: -165.017805 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.554 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: 415 Temperature: 1.000000 Total energy: -603.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491585 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.814195 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.340 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -585.697801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957327 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.003 local terms energy: -148.991385 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -589.023876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403047 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.002 local terms energy: -155.569160 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -574.691681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009921 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.166 local terms energy: -142.947527 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -580.189140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446430 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.289 local terms energy: -155.831104 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.506 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -556.592811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889056 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.008 local terms energy: -133.550285 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -569.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256610 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.592 local terms energy: -144.819888 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.521 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -538.954777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205507 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.007 local terms energy: -142.279806 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.229465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.417240 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.004 local terms energy: -163.644566 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.413776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554195 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.462239 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.658 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -599.187731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507335 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.872742 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.726059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991106 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -149.168711 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -579.463130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970684 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.002 local terms energy: -154.442584 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -584.673475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919378 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.007 local terms energy: -153.780973 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.289 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -569.037806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165830 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.001 local terms energy: -153.424545 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -567.579532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929440 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -160.195 Base-Backbone interact. energy: 0.067 local terms energy: -151.570182 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -554.268815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882252 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.002 local terms energy: -152.403974 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -534.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717096 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.020 local terms energy: -136.498858 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.258652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534471 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.010 local terms energy: -163.508775 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788876 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.003 local terms energy: -164.906528 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.688115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.688115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074541 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.003 local terms energy: -157.617835 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -591.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090550 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.003 local terms energy: -154.828592 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.538 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -581.631211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025625 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.126 local terms energy: -145.347150 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216273 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.007 local terms energy: -148.745336 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -51.733 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -560.413811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735172 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.009 local terms energy: -136.521023 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -563.138633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760828 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.002 local terms energy: -140.746398 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -557.336347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673146 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.014 local terms energy: -149.159914 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -540.362808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057674 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.252 local terms energy: -127.111112 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -48.342 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.905971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.210167 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.001 local terms energy: -162.883180 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.496 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.116115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374029 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.157 local terms energy: -161.333486 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.882 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -603.608686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838947 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.123 local terms energy: -160.085050 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.083352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212855 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.290 local terms energy: -153.530643 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.134 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.682168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881810 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.000 local terms energy: -160.161782 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -570.900000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265612 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.003 local terms energy: -148.295443 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.560 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -568.715768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.715768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244777 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.002 local terms energy: -145.613401 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -564.132768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527978 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.001 local terms energy: -141.303379 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.600 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -556.920173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408802 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.212 local terms energy: -155.191045 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -551.729638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753821 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.005 local terms energy: -131.132103 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.051 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.346933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573890 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.577 local terms energy: -161.283910 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -595.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099982 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.001 local terms energy: -154.579853 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -607.062237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282436 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.000 local terms energy: -166.181146 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -587.131758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463526 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.487 local terms energy: -162.268388 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -576.496833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887437 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.610436 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.037589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640255 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.575 local terms energy: -154.614931 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.939 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -569.238995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754347 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.246342 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.038 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -559.693366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160301 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.033 local terms energy: -152.767474 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -543.283666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595606 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.001 local terms energy: -142.116940 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.593 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: 419 Temperature: 1.350000 Total energy: -552.394398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160598 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.001 local terms energy: -149.960709 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344327 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.123 local terms energy: -162.308009 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -609.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712033 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.008 local terms energy: -168.254737 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.437 (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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -604.040504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208992 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.002 local terms energy: -162.107722 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.508614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841984 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.587 local terms energy: -159.800777 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -583.526966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234011 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.257907 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402774 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.125 local terms energy: -138.887856 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -50.599 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.756588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076101 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -155.039 Base-Backbone interact. energy: 1.137 local terms energy: -159.454145 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.258 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: 420 Temperature: 1.250000 Total energy: -565.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990347 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.003 local terms energy: -148.650058 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -559.017520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818673 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.007 local terms energy: -145.408319 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -555.081008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490995 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.000 local terms energy: -135.440408 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -604.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.554214 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.002 local terms energy: -165.471989 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -616.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.708914 (E_RNA) where: Base-Base interactions energy: -451.704 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.004177 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -598.196358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447449 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.002 local terms energy: -154.402428 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -605.066597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.066597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513783 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.000 local terms energy: -162.700610 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -590.426531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734181 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.002 local terms energy: -157.973158 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -575.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319268 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -161.416 Base-Backbone interact. energy: 0.809 local terms energy: -146.365698 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -570.448883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645900 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.049 local terms energy: -155.173614 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.820 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -571.207061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601487 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.003 local terms energy: -149.277987 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.532 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.090073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.090073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733091 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.004 local terms energy: -149.418694 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -543.490260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618917 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.005 local terms energy: -136.032016 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.088 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -606.399024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592256 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.008 local terms energy: -161.324570 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -613.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.043476 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.003 local terms energy: -167.228887 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.134 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -604.673921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920566 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.000 local terms energy: -168.880440 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -603.983683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415820 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.002 local terms energy: -166.744071 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.008 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -586.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092856 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.014 local terms energy: -158.465597 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -574.664536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327831 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.139 local terms energy: -148.609526 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.439 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -574.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951972 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.005 local terms energy: -156.599652 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -575.671466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767407 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.123 local terms energy: -153.021096 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.603 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -538.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.086140 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.150 local terms energy: -136.420051 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -543.420604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688718 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.053 local terms energy: -141.914163 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.961 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.361920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.361920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.489912 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.004 local terms energy: -163.924108 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -596.547794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843732 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.001 local terms energy: -159.862285 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -593.911965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549711 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.211 local terms energy: -159.007775 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -599.042177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304848 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.001 local terms energy: -167.854178 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -582.561012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.561012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928795 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -149.584581 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -572.431674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253931 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.212 local terms energy: -150.939190 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.007790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337672 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.461388 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -554.441899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711533 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.004 local terms energy: -140.353938 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -542.654125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807893 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.005 local terms energy: -136.030614 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -42.842 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -563.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986818 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -145.164195 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -617.856340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.856340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.009457 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.002 local terms energy: -170.287858 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -602.010116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152185 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.002 local terms energy: -162.339687 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.322569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015788 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.001 local terms energy: -155.298229 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.077 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -596.952132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235898 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.740342 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.273584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850414 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.010 local terms energy: -140.833347 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.236 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152873 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.001 local terms energy: -145.870740 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -567.039934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325187 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.643656 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -565.674833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238438 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -139.970053 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -557.937675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380518 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.003 local terms energy: -138.318423 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -534.370074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710088 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.002 local terms energy: -143.138265 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -44.892 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -606.072667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278746 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.002 local terms energy: -157.711182 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -600.601599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888670 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -158.248981 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.175 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -591.025706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735391 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.281 local terms energy: -161.251983 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.569 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -584.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.013220 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.001 local terms energy: -156.004362 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.053626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226158 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.243 local terms energy: -156.099005 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -576.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368886 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -154.036094 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -570.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342833 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.158 local terms energy: -150.390602 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -564.062044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129187 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.043 local terms energy: -141.494648 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.813 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -557.648381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816870 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.003 local terms energy: -146.492705 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -548.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428891 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.138 local terms energy: -143.286447 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.211847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701988 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -166.537029 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.122853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530574 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -178.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.027923 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017127 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.123 local terms energy: -161.743321 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -588.380780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456403 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.019 local terms energy: -148.745983 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.076 (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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -585.031447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278921 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.001 local terms energy: -156.147349 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -581.567599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762128 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -155.782761 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -569.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651958 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -163.549 Base-Backbone interact. energy: 0.307 local terms energy: -145.198778 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.030185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406103 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.003 local terms energy: -139.077275 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -532.812174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558727 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.009 local terms energy: -131.317995 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -537.635196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211257 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.217 local terms energy: -126.897620 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -8.789 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.005 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.598376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.598376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033941 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.842895 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.620 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.565765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688148 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.003 local terms energy: -157.441229 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.941 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -601.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697024 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.000 local terms energy: -165.640520 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570318 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.008 local terms energy: -155.442012 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.269 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -592.502857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139929 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.001 local terms energy: -159.220489 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -580.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794837 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.002 local terms energy: -149.143919 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.986801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695240 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.001 local terms energy: -153.280752 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -562.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859453 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.017 local terms energy: -143.414354 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -548.661334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974111 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.276 local terms energy: -123.543241 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -48.717 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -537.667558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037276 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.002 local terms energy: -134.465256 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008241 (E_RNA) where: Base-Base interactions energy: -444.992 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.043 local terms energy: -165.973003 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.321031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419254 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -172.653 Base-Backbone interact. energy: 0.387 local terms energy: -169.232062 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.311 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.838764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985153 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.000 local terms energy: -161.862542 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.518 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: 428 Temperature: 1.050000 Total energy: -591.133989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374805 (E_RNA) where: Base-Base interactions energy: -443.705 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.002 local terms energy: -149.985367 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -591.338512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.492205 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.029 local terms energy: -156.548431 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.832 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -579.319974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421126 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.003 local terms energy: -153.101148 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415234 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -148.211556 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.793 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -566.051383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273217 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.002 local terms energy: -139.701474 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -46.974 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -529.403046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824108 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.002 local terms energy: -128.426454 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -539.608193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925375 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.005 local terms energy: -135.883711 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.873175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127145 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.000 local terms energy: -165.840889 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -597.928714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025141 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -167.481916 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -596.560718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091509 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.280 local terms energy: -164.000449 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -586.563411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652878 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.128 local terms energy: -158.454797 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.928431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122965 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.632711 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.890 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.957712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410890 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.000 local terms energy: -145.409529 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -46.219 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -569.689149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996892 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.017 local terms energy: -140.462500 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -555.639433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976939 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.417 local terms energy: -139.514300 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -548.152444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571840 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.002 local terms energy: -140.124239 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.656 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -555.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061599 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.006 local terms energy: -140.747507 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.627 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.676879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.866413 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.002 local terms energy: -154.351190 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.741280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.741280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075221 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.239 local terms energy: -159.347767 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.052400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170668 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.083 local terms energy: -156.892118 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.479152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812839 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.304052 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -587.725528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193383 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.002 local terms energy: -162.168331 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.104 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -574.704936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982762 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.123 local terms energy: -152.422788 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -569.727361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954079 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.009 local terms energy: -150.966007 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -556.101844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303210 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.002 local terms energy: -142.991874 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -558.263142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746785 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.587 local terms energy: -142.253966 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -538.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193611 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.007 local terms energy: -134.621141 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.531368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.531368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.796676 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.001 local terms energy: -173.149956 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.366806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531303 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.002 local terms energy: -157.701197 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.453382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192774 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.004 local terms energy: -160.549809 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.922 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -594.717069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876460 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.943357 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -591.923432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011171 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.036420 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.633 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -576.520938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890011 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -167.256 Base-Backbone interact. energy: 0.331 local terms energy: -148.910720 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.214308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736938 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.001 local terms energy: -147.056727 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -559.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450897 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.003 local terms energy: -134.913216 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -550.114551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425384 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.000 local terms energy: -128.493295 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -526.857341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418974 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.593 local terms energy: -125.783113 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.267111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719947 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.003 local terms energy: -163.564276 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -596.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318287 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.000 local terms energy: -156.230926 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -598.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122666 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.041 local terms energy: -158.294128 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.990212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043947 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.005 local terms energy: -156.333778 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620538 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.002 local terms energy: -156.789625 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.117 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: 432 Temperature: 1.150000 Total energy: -578.985399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327437 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.008 local terms energy: -158.073096 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.955 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -570.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044144 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -142.742879 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -555.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764302 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.000 local terms energy: -140.039179 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -49.781 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -563.249547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878736 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.553174 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -548.670072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863248 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.002 local terms energy: -140.504822 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.148324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304075 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.000 local terms energy: -160.212260 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622532 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.002 local terms energy: -165.516403 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.172922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424378 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.000 local terms energy: -160.775927 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -594.725393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980204 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.004 local terms energy: -155.626976 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.717310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914126 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.869500 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483033 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.006 local terms energy: -156.463485 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -573.600829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972314 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.003 local terms energy: -151.787597 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -565.909028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236442 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.248 local terms energy: -147.151548 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -558.280925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590152 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.004 local terms energy: -145.939732 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -548.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827313 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.228 local terms energy: -144.595335 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.581 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943898 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.125 local terms energy: -164.896847 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -602.939126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192240 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.000 local terms energy: -154.830480 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.051 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: 434 Temperature: 1.000000 Total energy: -598.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173714 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.002 local terms energy: -161.910044 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -571.742602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034366 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.003 local terms energy: -154.107548 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -43.385 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -582.874282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170985 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.122 local terms energy: -145.436308 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.696 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: 434 Temperature: 1.150000 Total energy: -588.485539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739732 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.003 local terms energy: -149.252081 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.796 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362387 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.168 local terms energy: -149.435235 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -571.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506419 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.487 local terms energy: -142.435706 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.885 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -555.876771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371283 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.009 local terms energy: -144.668545 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -551.206109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.698818 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.013 local terms energy: -133.943641 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.140 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -610.785340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.785340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872151 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.849002 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.678266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842711 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.001 local terms energy: -169.537338 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.753851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898538 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.168 local terms energy: -153.691981 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.724 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.304814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529460 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -152.632510 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.366092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410595 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.001 local terms energy: -143.226338 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.619563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006332 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.301340 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -574.951864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849398 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.004 local terms energy: -151.676782 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.345164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735100 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -148.077148 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.259 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: 435 Temperature: 1.300000 Total energy: -539.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624753 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.004 local terms energy: -134.115684 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -49.149 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -549.683872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973903 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.122 local terms energy: -126.962104 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.437162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674914 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.002 local terms energy: -166.590358 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.918371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203779 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.232479 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -603.594572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021294 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.875211 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -592.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312811 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -165.846977 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.054441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106592 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.390875 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.234263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419704 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -140.663020 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.437 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -573.276452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634582 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.004 local terms energy: -143.904582 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -45.852 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: 436 Temperature: 1.250000 Total energy: -567.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967861 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.000 local terms energy: -145.769714 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -561.865266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390307 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -162.044 Base-Backbone interact. energy: 0.824 local terms energy: -145.540869 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -524.181660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.181660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708164 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.030 local terms energy: -128.995512 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.742 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.674552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894513 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -165.686 Base-Backbone interact. energy: 0.251 local terms energy: -166.788907 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -48.373 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.362485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682506 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.010 local terms energy: -165.394081 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.499 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -606.090447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520484 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.003 local terms energy: -164.966576 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -596.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146628 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.003 local terms energy: -156.226473 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836019 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.157 local terms energy: -160.374834 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.539528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844165 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.002 local terms energy: -158.407390 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -562.821720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847644 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.002 local terms energy: -134.677634 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.306 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -576.286328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563638 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.125 local terms energy: -148.822184 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -569.077814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160400 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.616 local terms energy: -153.608705 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.562 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -540.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172025 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.002 local terms energy: -139.974733 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.193 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768678 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.289 local terms energy: -167.449824 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.445837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556597 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.000 local terms energy: -160.821695 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.608249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821571 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.165 local terms energy: -161.430563 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493254 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.014 local terms energy: -155.802422 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.145 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: 438 Temperature: 1.100000 Total energy: -576.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653728 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.130 local terms energy: -156.780693 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -580.215263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658838 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.011 local terms energy: -166.385306 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -587.646174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801130 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.002 local terms energy: -154.332657 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -557.349500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547277 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.001 local terms energy: -142.306409 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -533.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733689 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.061 local terms energy: -129.430035 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -558.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688064 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.008 local terms energy: -134.050753 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -611.920102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928333 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.003 local terms energy: -169.767832 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -617.341712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704017 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.001 local terms energy: -174.962492 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -604.871514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192766 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.231763 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -602.193031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406097 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.908746 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.388 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.836766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108996 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.003 local terms energy: -160.064230 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -581.524225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135218 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.005 local terms energy: -146.918233 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -569.219276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.219276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386368 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.019 local terms energy: -143.385237 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -560.237912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552934 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.587 local terms energy: -150.516029 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -546.934372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179448 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.180 local terms energy: -135.151612 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.028 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -552.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098933 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.004 local terms energy: -142.259918 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -609.955912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087129 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.002 local terms energy: -169.332515 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -606.653410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859133 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.000 local terms energy: -165.374567 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -51.363 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.841622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206539 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -155.228225 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.150 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -591.361851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.361851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522375 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.006 local terms energy: -153.084067 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.970526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121442 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -155.190586 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -579.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096513 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.001 local terms energy: -147.349143 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -575.294084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490317 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.003 local terms energy: -152.752916 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.762 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.297955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584039 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.003 local terms energy: -150.905097 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -554.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962703 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.137 local terms energy: -136.891173 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -46.872 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -539.138413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431350 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.001 local terms energy: -138.623300 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.977583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980555 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.044 local terms energy: -162.172518 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.641108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744555 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.125 local terms energy: -162.260421 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538346 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -170.133 Base-Backbone interact. energy: 0.864 local terms energy: -156.006609 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -591.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675003 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.309678 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -575.670072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064563 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.174 local terms energy: -149.937482 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.905206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243956 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.042 local terms energy: -155.380928 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -572.803046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194069 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.002 local terms energy: -155.321611 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.033 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -558.071593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414565 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.028 local terms energy: -135.344718 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -544.934766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320489 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.011 local terms energy: -136.474786 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -546.423606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871462 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.674 local terms energy: -129.770293 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.912 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: 442 Temperature: 0.900000 Total energy: -609.384789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.694471 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.042 local terms energy: -164.201887 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.376 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.012175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144354 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.002 local terms energy: -166.378314 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.382 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: 442 Temperature: 1.000000 Total energy: -598.595987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881696 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.000 local terms energy: -159.049216 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -584.599449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666822 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.006 local terms energy: -149.998116 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -582.248558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562239 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.002 local terms energy: -157.667906 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.686093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806862 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.050 local terms energy: -142.647150 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -48.774 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -571.034129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371948 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.019 local terms energy: -147.350451 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -568.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993949 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.009 local terms energy: -151.938971 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -545.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588886 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.016 local terms energy: -145.405174 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -49.188 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -545.057786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274156 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -145.711 Base-Backbone interact. energy: 0.127 local terms energy: -139.242724 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.216 (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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -616.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.944383 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.001 local terms energy: -170.104976 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -606.864155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991467 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.002 local terms energy: -165.893101 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.936060 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.157 local terms energy: -156.573243 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -605.301703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545979 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -169.053600 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.119710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542956 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.238 local terms energy: -150.455592 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.365770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043309 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -140.928595 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -575.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915290 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.003 local terms energy: -151.856889 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -556.412243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907418 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.286 local terms energy: -137.688260 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -561.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972206 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -144.503700 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.397 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -539.895735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.895735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919902 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.004 local terms energy: -127.084326 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.528328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.616152 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.000 local terms energy: -167.272319 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -608.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801379 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.003 local terms energy: -169.879877 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -601.663128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962567 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.000 local terms energy: -159.421146 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -594.092908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568386 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.002 local terms energy: -163.718542 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -585.674450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922834 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.005 local terms energy: -158.968629 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -566.567984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962230 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -145.302902 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -575.638987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384719 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -155.429209 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.265 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -570.218233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744149 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.076 local terms energy: -150.382714 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -559.294193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925935 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.033 local terms energy: -155.106446 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -543.204859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885726 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.007 local terms energy: -143.937837 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.152779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.152779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332831 (E_RNA) where: Base-Base interactions energy: -445.722 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.239 local terms energy: -169.371759 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -52.936 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.569321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891961 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.002 local terms energy: -160.959729 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.334 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -602.117005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390021 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -166.856 Base-Backbone interact. energy: 0.258 local terms energy: -160.698647 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.915747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134994 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.001 local terms energy: -155.631515 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -591.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263925 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.043 local terms energy: -161.610540 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -564.339614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553790 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.007 local terms energy: -136.992301 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.700 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -570.040510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544215 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.003 local terms energy: -154.274924 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.210 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -551.237533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711372 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.025 local terms energy: -137.308955 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -556.636962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991691 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.001 local terms energy: -148.143916 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -539.506689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.506689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253887 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.002 local terms energy: -137.644314 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -616.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838873 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.051 local terms energy: -171.506285 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780816 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.003 local terms energy: -159.495388 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -603.369428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586040 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.122 local terms energy: -163.615960 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.593 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: 446 Temperature: 1.050000 Total energy: -586.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375880 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.291 local terms energy: -160.070787 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.603604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817808 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.099 local terms energy: -163.530393 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.139076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472901 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.883239 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.165 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -574.559350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019632 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.001 local terms energy: -154.793620 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.438 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.403333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080769 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.013 local terms energy: -143.906981 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -550.150063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.749268 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.107 local terms energy: -145.094648 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -551.471910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242482 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.001 local terms energy: -150.549790 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -615.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.936026 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.000 local terms energy: -166.280206 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810180 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.790932 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.829 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -595.637375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883422 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.597359 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.371 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681221 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.003 local terms energy: -150.948745 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394552 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -176.941 Base-Backbone interact. energy: -0.001 local terms energy: -140.874374 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.654 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.200902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708919 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.041 local terms energy: -154.054996 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -51.168 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -570.286150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473581 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.002 local terms energy: -156.331649 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.393 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -546.146387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556969 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.134 local terms energy: -139.596000 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -559.313698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868749 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.006 local terms energy: -141.148112 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -554.272958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.189563 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.001 local terms energy: -142.695955 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.513685 (E_RNA) where: Base-Base interactions energy: -448.608 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.905436 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.801520 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -168.592736 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -51.834 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -604.780525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952236 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.751638 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -592.022583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293310 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.005 local terms energy: -155.483053 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240377 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.123 local terms energy: -150.291640 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -577.772855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439071 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.001 local terms energy: -147.436876 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.071 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: 448 Temperature: 1.200000 Total energy: -570.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588149 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.003 local terms energy: -149.694346 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -556.809789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018711 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.005 local terms energy: -150.882252 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -540.546925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355462 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.002 local terms energy: -137.683266 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -549.362431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067425 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.001 local terms energy: -142.765205 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -608.820220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.820220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251753 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.045 local terms energy: -171.311456 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.026 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: 449 Temperature: 0.950000 Total energy: -601.699662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069737 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.701228 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.478 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694366 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.001 local terms energy: -163.917909 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -594.447918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637766 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.000 local terms energy: -159.955382 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.560079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752831 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.002 local terms energy: -157.535466 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.282773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982948 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.006 local terms energy: -144.832487 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -574.663362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.093534 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.009 local terms energy: -146.433591 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.722 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -554.671851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936173 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.581 local terms energy: -149.431883 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.226 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -557.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362615 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -141.597659 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -555.894969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988955 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.240 local terms energy: -144.010490 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.826 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891465 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.001 local terms energy: -165.942459 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.392715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.392715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553361 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -168.769802 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.273 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -605.898492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085428 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.004 local terms energy: -167.368381 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.038 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -579.724946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998608 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -152.797045 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.465 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: 450 Temperature: 1.100000 Total energy: -590.167512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326300 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.164174 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.586 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: 450 Temperature: 1.150000 Total energy: -580.289044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462306 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.002 local terms energy: -149.018866 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.449774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641994 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.220 local terms energy: -139.399968 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.052 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -557.406717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893307 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.021 local terms energy: -138.877454 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.255293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504498 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.001 local terms energy: -142.452591 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.949 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -548.043474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387844 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.281 local terms energy: -145.440228 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -606.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239711 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.126 local terms energy: -171.531861 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -607.121698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414656 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -168.691754 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -604.871006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.906274 (E_RNA) where: Base-Base interactions energy: -450.677 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.228151 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.910565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104048 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -152.314646 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.786756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961184 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.000 local terms energy: -149.785314 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -572.117416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451494 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.003 local terms energy: -151.179979 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.839 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -570.428657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671308 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.302 local terms energy: -151.853203 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -566.133024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390365 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.008 local terms energy: -140.382799 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -535.222732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594835 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.176 local terms energy: -142.857114 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -543.791084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240360 (E_RNA) where: Base-Base interactions energy: -411.999 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.011 local terms energy: -132.230459 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.174 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: 452 Temperature: 0.900000 Total energy: -609.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912689 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.002 local terms energy: -166.028555 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.875376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185708 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.003 local terms energy: -164.125503 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.578 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -593.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043968 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.246 local terms energy: -155.104960 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.655 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: 452 Temperature: 1.050000 Total energy: -588.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901762 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.173 local terms energy: -155.767010 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392901 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.006 local terms energy: -152.005638 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -575.677812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090400 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -151.921654 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.086 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -572.467590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969379 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.007 local terms energy: -151.758325 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -567.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248673 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -141.990201 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -560.978698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825322 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.587 local terms energy: -145.940910 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -529.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.022853 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.048 local terms energy: -143.151925 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -618.768919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.768919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885641 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.239 local terms energy: -169.432434 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -606.041326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093935 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.621578 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -588.472317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881745 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.158 local terms energy: -151.549331 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -596.608888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711825 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.240 local terms energy: -154.904368 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -586.706362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.706362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110778 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.124 local terms energy: -155.309786 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.666692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850737 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -152.987069 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.838 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.321899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857407 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.001 local terms energy: -146.478396 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -566.752820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348166 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.176 local terms energy: -147.003706 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -557.651379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246322 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.425701 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -533.972118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621769 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.006 local terms energy: -132.722252 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -616.950846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.950846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.164899 (E_RNA) where: Base-Base interactions energy: -448.503 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.001 local terms energy: -168.661339 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.545219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841223 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.001 local terms energy: -167.060594 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856032 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -172.156786 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.683239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768540 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.002 local terms energy: -153.234799 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.163 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: 454 Temperature: 1.100000 Total energy: -590.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114461 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.240 local terms energy: -155.432298 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.805 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.844622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057374 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -147.829586 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.492345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029724 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.003 local terms energy: -150.036356 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.309354 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.045 local terms energy: -151.935218 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.646 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -544.623601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954833 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.024 local terms energy: -140.217487 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -562.999709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320055 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.171 local terms energy: -141.548439 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -611.317969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367118 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.819617 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.608 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -614.073279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.073279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166263 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.280 local terms energy: -172.095853 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -600.871970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220352 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.051658 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -600.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.227644 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -161.131237 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.526 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: 455 Temperature: 1.100000 Total energy: -579.910259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140237 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.000 local terms energy: -152.857950 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.833688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092043 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.005 local terms energy: -144.567913 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.782 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -561.405486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728402 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -154.954 Base-Backbone interact. energy: 0.497 local terms energy: -148.453836 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -564.691688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.691688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985308 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -159.694 Base-Backbone interact. energy: 0.474 local terms energy: -157.282409 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.199 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: 455 Temperature: 1.300000 Total energy: -553.236419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502138 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.132 local terms energy: -143.395601 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -47.629 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -560.994804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175092 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.003 local terms energy: -135.926717 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -48.790 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -617.633573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.633573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.691667 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -170.012342 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -51.416 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -601.511714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891736 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -170.921952 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.454 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -600.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577929 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.000 local terms energy: -162.175463 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.975284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310229 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.289 local terms energy: -163.268679 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.872 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.866514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170802 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.003 local terms energy: -151.957356 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -577.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886534 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.005 local terms energy: -148.591910 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -558.650750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876984 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -164.556 Base-Backbone interact. energy: 0.907 local terms energy: -135.352930 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -46.526 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -562.434682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696450 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.129 local terms energy: -155.071378 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -557.907897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298218 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.006 local terms energy: -141.569349 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.694 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: 456 Temperature: 1.350000 Total energy: -528.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314364 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.076 local terms energy: -125.614101 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -613.716911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.817282 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.000 local terms energy: -170.681269 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -52.811 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315407 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.014 local terms energy: -163.941908 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.565 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -602.148479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426783 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.000 local terms energy: -169.150943 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846260 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.002 local terms energy: -169.463121 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -586.495143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994059 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.000 local terms energy: -160.041558 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -575.424689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727478 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -148.049070 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.928 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -567.743245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203076 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.062 local terms energy: -142.965567 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.262 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -557.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941803 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.016 local terms energy: -137.289379 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -556.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237156 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.419 local terms energy: -139.761251 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.754 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: 457 Temperature: 1.350000 Total energy: -527.736440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702558 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -152.203 Base-Backbone interact. energy: 0.510 local terms energy: -117.210528 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -614.520440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.520440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.610124 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.000 local terms energy: -164.645181 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.473995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571003 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -165.345568 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -53.358 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -603.729643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857614 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.000 local terms energy: -169.683974 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -595.875377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249576 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.001 local terms energy: -160.525238 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.417 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: 458 Temperature: 1.100000 Total energy: -575.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397218 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -141.423304 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.641913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076584 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.003 local terms energy: -156.035251 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.029 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -572.791313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021251 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.004 local terms energy: -154.862690 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755087 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.003 local terms energy: -143.077580 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -525.162527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.162527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356961 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -136.176 Base-Backbone interact. energy: -0.031 local terms energy: -147.505529 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -43.584 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -532.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376066 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.131 local terms energy: -136.368616 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -47.010 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.089729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.089729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150122 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.000 local terms energy: -172.563043 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -50.396 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -601.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812537 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.003 local terms energy: -171.135077 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.536 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -600.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968227 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.165 local terms energy: -156.699592 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.313 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -584.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896641 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.004 local terms energy: -154.902098 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.595 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: 459 Temperature: 1.100000 Total energy: -578.493075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657507 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.009 local terms energy: -152.299631 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -583.226074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445136 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.181 local terms energy: -158.727006 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.377 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -558.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696930 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.000 local terms energy: -141.592413 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.378 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: 459 Temperature: 1.250000 Total energy: -542.671963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.671963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938330 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -144.128 Base-Backbone interact. energy: 1.369 local terms energy: -142.157523 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -46.690 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -546.159794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924516 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.226 local terms energy: -149.239226 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -526.681564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.681564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433459 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.091 local terms energy: -132.060593 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -612.194556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.194556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499336 (E_RNA) where: Base-Base interactions energy: -448.463 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.125 local terms energy: -163.911265 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -51.128 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -602.528687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855483 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.000 local terms energy: -161.878845 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -604.361710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900573 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.009 local terms energy: -163.403823 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -594.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057136 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.612270 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.358 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398405 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.004 local terms energy: -150.610409 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -585.004700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532091 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.127 local terms energy: -158.412191 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.258 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -567.042056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668341 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.039 local terms energy: -141.488432 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -49.417 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -548.923035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993422 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.244 local terms energy: -144.648204 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -531.130885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619072 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.273 local terms energy: -139.239426 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.149 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -549.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675448 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.003 local terms energy: -137.190635 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.913900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.089786 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.280 local terms energy: -167.694410 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -605.662450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955523 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -177.969 Base-Backbone interact. energy: -0.042 local terms energy: -156.791529 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135739 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.002 local terms energy: -159.096239 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -50.253 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.817678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457544 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.000 local terms energy: -162.084170 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.842 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.176220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633585 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -157.537373 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -563.366060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757311 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.229 local terms energy: -143.567925 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -572.017606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104337 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.004 local terms energy: -142.144089 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -557.034699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351553 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.292 local terms energy: -143.086045 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.116 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: 461 Temperature: 1.300000 Total energy: -548.466309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865409 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.013 local terms energy: -147.168973 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -47.785 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -553.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756319 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.007 local terms energy: -145.734403 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -614.897444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.279501 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.075 local terms energy: -170.015530 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280408 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.399790 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.328 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735582 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.005 local terms energy: -165.139075 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -47.058 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -591.353522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446332 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.281 local terms energy: -151.901670 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -561.504304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820174 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -155.109 Base-Backbone interact. energy: 0.367 local terms energy: -152.028517 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.676 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -572.182648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287301 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.008 local terms energy: -144.303834 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -570.761461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094515 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.277 local terms energy: -149.780370 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.179 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -550.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904044 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.242 local terms energy: -152.581018 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -554.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286485 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.003 local terms energy: -157.292988 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -547.136861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273783 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.001 local terms energy: -134.004288 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.530 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -616.587792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.587792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.761928 (E_RNA) where: Base-Base interactions energy: -453.372 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.158 local terms energy: -163.231552 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.904068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007877 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.008 local terms energy: -157.556793 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.359 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -600.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398477 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.328694 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.744 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -595.096385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414791 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.002 local terms energy: -159.067522 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.773 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -576.861222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.069177 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.004 local terms energy: -138.416798 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -550.808141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754410 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.810 local terms energy: -142.009289 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -571.888993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022664 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.002 local terms energy: -142.208007 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -562.880988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225100 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.587 local terms energy: -150.773495 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -560.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459394 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -141.800730 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -50.246 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -551.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303175 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.008 local terms energy: -144.353457 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879268 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.734149 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -610.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968645 (E_RNA) where: Base-Base interactions energy: -453.849 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.042 local terms energy: -157.077273 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.929513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981617 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.176 local terms energy: -157.224079 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.624 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: 464 Temperature: 1.050000 Total energy: -587.295542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556639 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.294 local terms energy: -149.016940 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -576.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346493 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.043 local terms energy: -145.447660 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -561.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659817 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.468 local terms energy: -145.438342 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -44.048 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -567.227835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590421 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -164.528 Base-Backbone interact. energy: 1.756 local terms energy: -149.688105 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -564.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716134 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.289 local terms energy: -153.477525 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.897821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044678 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.042 local terms energy: -151.993001 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -548.743134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089816 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.006 local terms energy: -143.176960 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.639727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847710 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.005 local terms energy: -160.832429 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -594.295028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395885 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.242 local terms energy: -153.767876 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.314349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648934 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.166 local terms energy: -163.187276 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284087 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.115054 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -576.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096553 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.019839 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -572.747821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831557 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.199 local terms energy: -147.536720 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.022 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -552.536192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769502 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.269 local terms energy: -133.381943 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -565.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664531 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.002 local terms energy: -149.685098 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -567.071619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361603 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.006 local terms energy: -143.252249 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -544.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962444 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.003 local terms energy: -133.910856 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -612.350055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.350055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651674 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.244 local terms energy: -163.790937 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.549 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: 466 Temperature: 0.950000 Total energy: -600.747567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834045 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.005 local terms energy: -157.905888 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.469 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -599.400373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747578 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -171.870 Base-Backbone interact. energy: 0.031 local terms energy: -161.427534 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -606.027665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204509 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.002 local terms energy: -168.245581 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -578.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346496 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.006 local terms energy: -154.834190 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -579.913125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354162 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -149.503369 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.820 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.722267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036431 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.006 local terms energy: -141.191881 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -532.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966382 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -161.352 Base-Backbone interact. energy: 1.690 local terms energy: -126.536555 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -551.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905952 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.002 local terms energy: -153.343269 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -562.281883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958201 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.003 local terms energy: -145.440023 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -611.536374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663396 (E_RNA) where: Base-Base interactions energy: -448.426 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.001 local terms energy: -163.236541 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.688 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -606.631978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985192 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.000 local terms energy: -164.636728 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.280014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680509 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.025 local terms energy: -167.807951 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -588.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963528 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.002 local terms energy: -147.562393 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106296 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.048 local terms energy: -157.071823 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -582.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522821 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.048 local terms energy: -159.476151 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -574.146189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699495 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.280 local terms energy: -149.829337 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.137634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512249 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.212 local terms energy: -143.746513 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -547.449847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.449847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923713 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.905 local terms energy: -138.790436 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -43.101 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -550.732832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007529 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.010 local terms energy: -140.938846 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.153 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -611.328960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.328960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.365505 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.043 local terms energy: -162.266104 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -611.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523959 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.008 local terms energy: -167.462090 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248028 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.022 local terms energy: -149.916502 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -584.707441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049452 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.002 local terms energy: -149.667327 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025313 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.783396 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -564.278950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693258 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.002 local terms energy: -144.335710 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.003 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -563.319626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.319626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710088 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.281 local terms energy: -143.582867 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -557.261206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658064 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.244 local terms energy: -143.756495 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.625066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935839 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.000 local terms energy: -145.658489 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -530.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729287 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.704 local terms energy: -128.276803 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.311844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674368 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.003 local terms energy: -170.965473 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -52.601 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: 469 Temperature: 0.950000 Total energy: -603.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000749 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.006 local terms energy: -158.957654 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.005 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -602.295092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620922 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.007 local terms energy: -167.285323 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -587.543234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884267 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.043 local terms energy: -152.580246 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -592.764316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429664 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.000 local terms energy: -159.008701 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.991 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -577.177642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.177642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351182 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.042 local terms energy: -148.503848 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -565.944024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469781 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.290390 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -566.868674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312341 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.004 local terms energy: -141.608052 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -559.647538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566072 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.004 local terms energy: -152.003640 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -521.391308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654906 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.318 local terms energy: -127.813285 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.090118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.090118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.253285 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.041 local terms energy: -173.723206 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911761 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.165 local terms energy: -163.331896 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -49.511 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: 470 Temperature: 1.000000 Total energy: -597.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431513 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.006 local terms energy: -158.091009 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.774 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.497303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777495 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.000 local terms energy: -166.129723 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -584.488296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077418 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.924517 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.133 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -580.711122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161177 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.004 local terms energy: -154.373629 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.342 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -578.814686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114382 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -154.735631 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -561.255876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664670 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.032 local terms energy: -143.679986 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -561.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750198 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.007 local terms energy: -141.316542 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -520.913940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.474494 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.507 local terms energy: -127.975362 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -616.978861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.040191 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.042 local terms energy: -169.220382 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.825905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874400 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -156.382159 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -597.840999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057840 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.156 local terms energy: -166.421976 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.052 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: 471 Temperature: 1.050000 Total energy: -593.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013108 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.796957 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.996 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -574.933373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046142 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.609 local terms energy: -156.451062 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.423 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.371682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802929 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.003 local terms energy: -154.986488 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -580.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278302 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.004 local terms energy: -150.924650 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -574.412658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597578 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.003 local terms energy: -152.036753 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -567.522437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042620 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.289 local terms energy: -154.166975 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -532.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907882 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.361 local terms energy: -134.082716 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -42.851 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: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.226409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327070 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.042 local terms energy: -169.009705 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.249 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.754403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081045 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.002 local terms energy: -154.567779 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.735 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -598.844424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124332 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.918465 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -596.579803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654440 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.094443 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -586.363646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556267 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.053 local terms energy: -151.870559 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.869 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -574.651062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775333 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.003 local terms energy: -153.911087 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -589.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252158 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.006 local terms energy: -158.527697 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.348 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.121845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271493 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -145.155036 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -540.285817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715894 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.228 local terms energy: -132.981055 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -44.626 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: 472 Temperature: 1.350000 Total energy: -550.966374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108928 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -155.874 Base-Backbone interact. energy: 0.169 local terms energy: -140.079352 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -602.595988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722708 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.443610 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.755 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -597.651847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833849 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.075 local terms energy: -160.508054 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -595.318428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.500909 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -169.077 Base-Backbone interact. energy: -1.028 local terms energy: -153.410316 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951138 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.463201 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -574.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984549 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.239919 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -48.219 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -579.134571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319783 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -153.896047 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -579.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490786 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.001 local terms energy: -154.447482 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.262 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -566.603945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975930 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -157.151 Base-Backbone interact. energy: -1.289 local terms energy: -145.082041 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -528.049583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.049583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441201 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.794 local terms energy: -119.291346 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -555.668600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899431 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.007 local terms energy: -137.743288 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891463 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.006 local terms energy: -167.473574 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.907 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.345226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546592 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.213326 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.105 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: 474 Temperature: 1.000000 Total energy: -598.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543807 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.002 local terms energy: -164.368291 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.849 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -592.571645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832402 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.041 local terms energy: -159.410781 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.064 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.087025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237785 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.002 local terms energy: -153.990886 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -578.344356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670007 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -164.138 Base-Backbone interact. energy: 0.929 local terms energy: -156.066829 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -564.595574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033890 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.124 local terms energy: -147.826410 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -574.124350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445851 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.004 local terms energy: -147.860139 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -48.669 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -557.133862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501732 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.003 local terms energy: -139.316626 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -520.075406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364349 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -142.116 Base-Backbone interact. energy: -1.093 local terms energy: -136.967495 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -613.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480060 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.002 local terms energy: -168.883348 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -606.268164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422661 (E_RNA) where: Base-Base interactions energy: -446.770 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.002 local terms energy: -159.650456 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.717722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270425 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.077 local terms energy: -161.417933 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.364 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -585.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839178 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -153.035137 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -577.716890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807040 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.007 local terms energy: -154.774172 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -578.827827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345006 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.002 local terms energy: -154.497426 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.880155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049723 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.042 local terms energy: -155.714616 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -567.979991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291687 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -154.430 Base-Backbone interact. energy: 0.330 local terms energy: -161.190311 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -561.179025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285461 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.125 local terms energy: -145.102561 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -532.191604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688651 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -149.887 Base-Backbone interact. energy: -1.400 local terms energy: -130.845248 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.629672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897423 (E_RNA) where: Base-Base interactions energy: -443.428 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.003 local terms energy: -164.465804 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.429 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -607.997243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.997243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197533 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.002 local terms energy: -168.467171 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -595.609868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842574 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.005 local terms energy: -156.264000 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -602.036506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306000 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -160.143599 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.651 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -592.295610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776541 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -161.034595 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745563 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -151.008939 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -570.998905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088045 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.003 local terms energy: -139.628750 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -573.233217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789824 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.001 local terms energy: -149.402552 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -560.474026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.474026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837626 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.003 local terms energy: -147.805865 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.548 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -517.745071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740753 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.955 local terms energy: -130.971349 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.996 (S_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: 477 Temperature: 0.900000 Total energy: -614.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.020288 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.001 local terms energy: -166.738019 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.982 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913001 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.001 local terms energy: -157.557624 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.810572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307077 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.012 local terms energy: -168.113518 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -592.247042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496728 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.414 local terms energy: -151.063544 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -583.297906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480223 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.002 local terms energy: -147.814132 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -585.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099276 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.003 local terms energy: -158.083250 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -578.458872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074946 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.008 local terms energy: -144.752612 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -566.205268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486805 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -152.162678 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -558.076890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.076890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222354 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.005 local terms energy: -143.777493 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -538.373352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863083 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -153.574 Base-Backbone interact. energy: 2.086 local terms energy: -129.503802 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -42.449 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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -618.464085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.464085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843548 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -180.960 Base-Backbone interact. energy: -0.367 local terms energy: -162.053175 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.750 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -608.401950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519468 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -168.625866 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.955 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -603.115796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.655281 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.000 local terms energy: -164.036036 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -603.370344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603321 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.003 local terms energy: -165.960288 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.097455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816498 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.003 local terms energy: -151.403397 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.122 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -573.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910329 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.002 local terms energy: -159.567212 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.314 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -577.000384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609764 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.510672 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -565.725450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297823 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.041 local terms energy: -143.307678 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -546.225496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572452 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.480 local terms energy: -140.970730 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -557.393888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701519 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -155.042 Base-Backbone interact. energy: 2.666 local terms energy: -153.527579 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828627 (E_RNA) where: Base-Base interactions energy: -455.167 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.077 local terms energy: -152.583849 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -605.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789489 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -173.814 Base-Backbone interact. energy: 0.164 local terms energy: -162.129242 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -600.435475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562232 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.000 local terms energy: -161.887094 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.815 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -582.775616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056776 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.167 local terms energy: -152.291253 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050200 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -164.479 Base-Backbone interact. energy: 1.479 local terms energy: -159.467177 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -585.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805375 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.074 local terms energy: -158.167175 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -581.484144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050205 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -154.879363 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -537.978723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375812 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.585 local terms energy: -130.909917 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -42.728 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -540.875041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.340123 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.158 local terms energy: -141.086491 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -548.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257154 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.086 local terms energy: -136.767936 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.520657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.929181 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -174.631860 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.665346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061502 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.542491 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048118 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.012 local terms energy: -163.370460 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -591.363504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530412 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.022 local terms energy: -155.695393 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.746 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -592.548386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693234 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -152.313684 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -594.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890663 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.241 local terms energy: -164.579189 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -575.234161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331673 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.008 local terms energy: -157.705399 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.275 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -532.489206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720942 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.378 local terms energy: -134.630777 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -44.225 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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.587257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908342 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.006 local terms energy: -137.379207 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -45.794 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -544.006743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541097 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.413 local terms energy: -137.638905 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -46.396 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: 481 Temperature: 0.900000 Total energy: -614.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261644 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.971829 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -606.451309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616218 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.001 local terms energy: -159.094642 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -597.936109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146702 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.000 local terms energy: -153.425732 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.645 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -596.476684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.652473 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.016214 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -51.794 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -582.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615651 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.013 local terms energy: -143.289001 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.284 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -575.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035079 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.008 local terms energy: -151.292139 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -575.830773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311580 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.002 local terms energy: -149.043097 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -575.754537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223803 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.154 local terms energy: -149.415941 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -543.384853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599301 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.505 local terms energy: -130.151355 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.077 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -527.293635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684782 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.019 local terms energy: -125.254604 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -47.096 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -610.835883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.835883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.175876 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.630 local terms energy: -172.902572 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -51.890 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -607.058554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160495 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.241 local terms energy: -174.566923 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.895378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187959 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.031 local terms energy: -154.856511 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.059 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -595.951285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488113 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.001 local terms energy: -155.654493 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -51.707 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -570.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150696 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.001 local terms energy: -150.218964 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -576.916538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.916538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023230 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.043 local terms energy: -144.788461 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.376 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -557.800254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121630 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.648737 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -567.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200976 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.004 local terms energy: -141.789848 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -553.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597224 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.003 local terms energy: -138.575738 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.634 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: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -520.317580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711309 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.119 local terms energy: -131.406888 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -609.819012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003935 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.003 local terms energy: -169.493381 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -53.105 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -601.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705369 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.002 local terms energy: -158.901859 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.139 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -603.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447402 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.009 local terms energy: -161.808963 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -599.348801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591664 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.280 local terms energy: -161.962719 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.273 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -583.301652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559349 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.045 local terms energy: -165.814067 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -579.859809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303762 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.008 local terms energy: -153.189190 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -571.895610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.895610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137133 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.002 local terms energy: -149.273022 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -560.016647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575313 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.010 local terms energy: -143.437242 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.307430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680869 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.001 local terms energy: -140.684597 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -519.251027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310298 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.514 local terms energy: -138.205698 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.253608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278359 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.001 local terms energy: -170.700522 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -610.144049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303040 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.043 local terms energy: -165.103192 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -593.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404019 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.005 local terms energy: -154.766574 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -586.460226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547759 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.026 local terms energy: -159.895412 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.308 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -587.138169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263781 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.699006 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -586.533363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738340 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.002 local terms energy: -156.226551 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.902 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -560.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556225 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -158.354 Base-Backbone interact. energy: 0.152 local terms energy: -139.356763 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.988 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -576.170803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434783 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.002 local terms energy: -148.390696 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -571.876495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142789 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.007 local terms energy: -156.318784 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.545 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: 484 Temperature: 1.350000 Total energy: -526.760275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930560 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.047 local terms energy: -123.679060 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -612.881307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.881307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988582 (E_RNA) where: Base-Base interactions energy: -452.190 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.002 local terms energy: -160.797114 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.173 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: 485 Temperature: 0.950000 Total energy: -609.506931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575810 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.003 local terms energy: -170.514386 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.600201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924846 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.009 local terms energy: -158.164590 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.796 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -595.968403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099727 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.280 local terms energy: -164.414694 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -583.047284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128009 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.001 local terms energy: -162.127734 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -579.197394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382497 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.075 local terms energy: -162.858970 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.233 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -580.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416682 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.048 local terms energy: -157.156916 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.708 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: 485 Temperature: 1.250000 Total energy: -573.138442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327219 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.000 local terms energy: -144.995823 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.367 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -559.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.356353 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.014 local terms energy: -136.654384 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -520.098000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275224 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.383 local terms energy: -128.846115 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.731984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.731984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877942 (E_RNA) where: Base-Base interactions energy: -447.273 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.002 local terms energy: -164.603697 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.722355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833047 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.008 local terms energy: -159.037005 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -587.133515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702854 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.001 local terms energy: -154.055942 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.776 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -597.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955276 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.366328 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448120 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.288 local terms energy: -153.404371 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -579.202925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838204 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.006 local terms energy: -152.670149 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.190 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -576.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508124 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.240 local terms energy: -161.254774 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -571.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231970 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.029 local terms energy: -148.995562 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.442 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -552.896000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072538 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.003 local terms energy: -141.693815 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -45.300 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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -532.280583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513250 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.273 local terms energy: -129.696299 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -617.276087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401739 (E_RNA) where: Base-Base interactions energy: -447.822 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.001 local terms energy: -169.579377 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -52.052 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -600.497282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.497282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678964 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.001 local terms energy: -153.977327 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.705 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -600.221455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682155 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.420523 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -600.303722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427875 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -153.677128 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.589 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -585.284162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693956 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.006 local terms energy: -160.248374 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.410 (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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -572.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078450 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.001 local terms energy: -141.407711 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.755 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -570.215478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599698 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.166 local terms energy: -140.728577 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -557.851869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089340 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -155.272 Base-Backbone interact. energy: 1.074 local terms energy: -146.800461 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.008 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: 487 Temperature: 1.300000 Total energy: -563.101601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760320 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.156 local terms energy: -140.305291 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -525.495352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895141 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.319 local terms energy: -128.612573 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -611.351011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397770 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.238 local terms energy: -159.134550 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -606.894263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376844 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.001 local terms energy: -167.323616 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -594.415605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849165 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.243 local terms energy: -154.819042 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -592.960775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186717 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.002 local terms energy: -164.466691 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.811 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: 488 Temperature: 1.100000 Total energy: -585.723140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021822 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -151.020930 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.780475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020797 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.041 local terms energy: -160.916169 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -564.295059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884267 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.002 local terms energy: -149.719625 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -576.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483649 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.003 local terms energy: -146.995864 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -550.738900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.738900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063755 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.341 local terms energy: -141.730480 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -547.237365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611512 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.010 local terms energy: -138.709476 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.731 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: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089224 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.239890 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.624876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848309 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.211 local terms energy: -157.747945 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.651 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -593.766545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884196 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -148.575194 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -579.657030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223854 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.005 local terms energy: -152.927870 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -586.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957054 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.157 local terms energy: -153.148095 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -564.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860440 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -154.894 Base-Backbone interact. energy: 0.195 local terms energy: -146.058154 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.903 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.351159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541895 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.007 local terms energy: -149.569787 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -558.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071376 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.003 local terms energy: -151.408589 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -541.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053010 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.178 local terms energy: -137.845826 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -542.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504097 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.004 local terms energy: -128.540331 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.013 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.213526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263145 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.001 local terms energy: -161.168338 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.079 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: 490 Temperature: 0.950000 Total energy: -603.481493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577074 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -168.251372 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -604.699917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024859 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.270595 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -583.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019792 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.002 local terms energy: -160.224022 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -50.338 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -590.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918927 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.001 local terms energy: -158.595617 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322860 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -149.941766 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -552.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827285 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.168 local terms energy: -139.629948 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.241 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -561.647646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817608 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.001 local terms energy: -131.538833 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -554.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550794 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.366 local terms energy: -147.481968 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -521.741711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.741711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072677 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.380 local terms energy: -130.600264 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -606.981320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042422 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.001 local terms energy: -163.630972 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.061 (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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -605.385077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680214 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.004 local terms energy: -162.731474 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.690 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -591.682967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778912 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -160.290505 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -592.710745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115761 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.001 local terms energy: -151.600310 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -573.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816159 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.022 local terms energy: -148.170646 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.539 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: 491 Temperature: 1.150000 Total energy: -556.788956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824695 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.011 local terms energy: -134.004779 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -45.976 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: 491 Temperature: 1.200000 Total energy: -554.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046574 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -156.662 Base-Backbone interact. energy: 3.847 local terms energy: -141.969151 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -562.513418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834097 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -153.041730 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -546.073198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653146 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.002 local terms energy: -127.437653 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -508.769443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.169526 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.526 local terms energy: -114.567287 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -42.892 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -608.511920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057184 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -164.721962 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -614.593463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888090 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.001 local terms energy: -166.228215 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -591.256090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502905 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.162 local terms energy: -158.543129 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.794 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.202806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449895 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.001 local terms energy: -162.530425 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -575.783083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.839949 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.010 local terms energy: -147.021254 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -564.323421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567416 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.254 local terms energy: -148.311863 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -580.230248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719500 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.041 local terms energy: -154.629392 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.351 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -578.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866380 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.003 local terms energy: -151.393934 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -559.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589342 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.002 local terms energy: -152.356140 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.217 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -510.698643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.698643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146049 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.369 local terms energy: -132.469710 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -598.341971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426772 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.003 local terms energy: -160.024241 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -613.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734052 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.000 local terms energy: -167.499258 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -596.785449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834623 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.000 local terms energy: -154.696686 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -588.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531327 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.002 local terms energy: -146.093447 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -586.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080424 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.278 local terms energy: -157.538411 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.636 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -575.864044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063773 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.000 local terms energy: -158.020711 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -570.462555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702418 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.003 local terms energy: -160.882893 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.184 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -565.246583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641820 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.005 local terms energy: -151.403851 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -549.606450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068324 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.003 local terms energy: -127.991409 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -505.134997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359134 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.356 local terms energy: -131.454053 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -613.583361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693982 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.001 local terms energy: -161.892510 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.668 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -600.980432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230922 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.239 local terms energy: -163.100607 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -587.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313593 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.005 local terms energy: -149.983079 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -584.615911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891298 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.000 local terms energy: -151.814797 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -582.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528443 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.082 local terms energy: -152.709617 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -567.204870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.444240 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.000 local terms energy: -146.481235 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -568.114319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275099 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.002 local terms energy: -154.860211 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -547.857815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890630 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.001 local terms energy: -140.377130 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -569.649602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290442 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.004 local terms energy: -149.724316 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.606 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -496.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642873 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.362 local terms energy: -124.367582 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -40.731 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.541635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.541635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572220 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.005 local terms energy: -161.283722 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -597.156067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274967 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -170.033 Base-Backbone interact. energy: 4.445 local terms energy: -164.124063 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -599.252890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438785 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.003 local terms energy: -158.939263 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -592.135596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315857 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -163.944784 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.397 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -577.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679333 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.577 local terms energy: -149.566494 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -584.192666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488868 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -162.810984 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.571 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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -555.432318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692780 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.025 local terms energy: -141.012109 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.650 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -549.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.260389 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -152.729 Base-Backbone interact. energy: 0.852 local terms energy: -148.244359 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -537.444687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985750 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.017 local terms energy: -137.926501 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -527.054606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508517 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.297 local terms energy: -139.517608 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -605.916946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.916946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205486 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.001 local terms energy: -156.529902 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -603.125474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225468 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.775299 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -595.503113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919247 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.133 local terms energy: -157.739602 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800336 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.399672 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.636 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: 496 Temperature: 1.100000 Total energy: -587.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941057 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.000 local terms energy: -149.950566 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -568.970231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124781 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.002 local terms energy: -147.095365 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -557.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855670 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -159.184 Base-Backbone interact. energy: 0.330 local terms energy: -135.937175 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -556.981698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345841 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.003 local terms energy: -129.285503 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -541.463510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.463510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976645 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.165 local terms energy: -135.814538 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -511.935481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.264743 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.417 local terms energy: -122.822060 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -607.417717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569479 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.251 local terms energy: -164.054878 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.152 (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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -611.390638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665280 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.293 local terms energy: -167.658650 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.867 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.123363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313257 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.042 local terms energy: -152.335088 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -589.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572297 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.157 local terms energy: -156.858321 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.434 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.034680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176795 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.203079 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -585.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487417 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.003 local terms energy: -156.726876 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -562.554524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210748 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -138.615647 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -576.164395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609902 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.045 local terms energy: -146.042346 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -537.868221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203099 (E_RNA) where: Base-Base interactions energy: -406.185 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.022 local terms energy: -132.692772 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -528.525963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828061 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.462 local terms energy: -139.747822 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -608.656879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899907 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.003 local terms energy: -171.992884 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -606.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.373026 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.003 local terms energy: -161.150520 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.884 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -597.852141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075721 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.033 local terms energy: -156.613797 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -596.502717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625425 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.283 local terms energy: -156.250050 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.030 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: 498 Temperature: 1.100000 Total energy: -581.966427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529314 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.124 local terms energy: -162.632594 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -571.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100390 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.010 local terms energy: -151.682473 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.668 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -574.197124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497318 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.003 local terms energy: -146.611606 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -570.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903013 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.124 local terms energy: -145.147388 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.842 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -537.141286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477820 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.441 local terms energy: -134.660012 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -549.701511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653531 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.009 local terms energy: -149.977122 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -609.446053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.446053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663207 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.003 local terms energy: -163.562389 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -607.946426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121375 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.324 local terms energy: -167.711895 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -596.711202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259198 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.003 local terms energy: -157.789497 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -588.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569365 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.005 local terms energy: -164.369596 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -596.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479889 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -150.165714 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.705 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -567.944261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068530 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.266 local terms energy: -137.981844 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -565.288417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523178 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.002 local terms energy: -140.876794 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -566.171753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258767 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.240 local terms energy: -140.937998 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.673 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -539.563513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901088 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.768 local terms energy: -144.337180 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -555.534617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102094 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.295 local terms energy: -139.793377 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -614.234794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.234794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.235288 (E_RNA) where: Base-Base interactions energy: -445.355 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.000 local terms energy: -168.879802 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -610.137199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251967 (E_RNA) where: Base-Base interactions energy: -449.172 where: short stacking energy: -175.891 Base-Backbone interact. energy: -0.005 local terms energy: -161.074062 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -600.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547810 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.047647 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -596.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534406 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.104636 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -50.365 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: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.767747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792880 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.112 local terms energy: -154.775869 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -581.428062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846185 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.005 local terms energy: -155.852721 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.747 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -572.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125481 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.002 local terms energy: -150.310470 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -50.350 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -571.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892935 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.036 local terms energy: -148.305917 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.075 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -560.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244907 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.081 local terms energy: -156.070211 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -529.010434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.010434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.186007 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.986 local terms energy: -137.005990 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -613.293197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635920 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -176.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.529127 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -601.581054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749646 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -162.140367 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.915 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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -605.601789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907689 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.003 local terms energy: -160.049841 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -589.173341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578817 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.185 local terms energy: -155.450379 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -588.622436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681058 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.000 local terms energy: -164.549055 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -580.820451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066892 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.158 local terms energy: -144.936800 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -574.709994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158156 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.028 local terms energy: -159.861594 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -570.907323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.376707 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.123 local terms energy: -143.417384 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -568.004503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308252 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.029 local terms energy: -145.667272 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -47.281 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: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -521.057423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330612 (E_RNA) where: Base-Base interactions energy: -391.262 where: short stacking energy: -145.071 Base-Backbone interact. energy: -1.040 local terms energy: -129.028478 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -41.544 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14905761 moves confirmed later: 15122974 all moves confirmed: 30028735 percent of confirmed moves: 3.753592 current total energy: -557.673969 recalc. total energy: -557.673969 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13953573 moves confirmed later: 14146284 all moves confirmed: 28099857 percent of confirmed moves: 3.512482 current total energy: -550.733129 recalc. total energy: -550.733129 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14404504 moves confirmed later: 14614049 all moves confirmed: 29018553 percent of confirmed moves: 3.627319 current total energy: -534.317034 recalc. total energy: -534.317034 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13788835 moves confirmed later: 13981653 all moves confirmed: 27770488 percent of confirmed moves: 3.471311 current total energy: -532.971102 recalc. total energy: -532.971102 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15141548 moves confirmed later: 15357043 all moves confirmed: 30498591 percent of confirmed moves: 3.812324 current total energy: -565.933587 recalc. total energy: -565.933587 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13632357 moves confirmed later: 13816796 all moves confirmed: 27449153 percent of confirmed moves: 3.431144 current total energy: -525.381242 recalc. total energy: -525.381242 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14000361 moves confirmed later: 14188013 all moves confirmed: 28188374 percent of confirmed moves: 3.523547 current total energy: -530.155532 recalc. total energy: -530.155532 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13943339 moves confirmed later: 14137068 all moves confirmed: 28080407 percent of confirmed moves: 3.510051 current total energy: -526.530016 recalc. total energy: -526.530016 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13742449 moves confirmed later: 13936143 all moves confirmed: 27678592 percent of confirmed moves: 3.459824 current total energy: -461.996729 recalc. total energy: -461.996729 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13791657 moves confirmed later: 13978647 all moves confirmed: 27770304 percent of confirmed moves: 3.471288 current total energy: -476.558185 recalc. total energy: -476.558185 out arg RESULTS//1/H151-b45727e9_01 Time of doing 8000000 iterations: 10292.110 seconds